tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide

C34H49N5O5 — CID 156742951

IUPACtert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide
SMILESCC1(C)CC(NC=O)C2=C(CCC=C2)O1.CCC1(CC)CC(=O)N(C(c2cccnc2)C2CC2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C22H32N4O3.C12H17NO2/c1-6-22(7-2)13-17(27)26(19(25-22)24-20(28)29-21(3,4)5)18(15-10-11-15)16-9-8-12-23-14-16;1-12(2)7-10(13-8-14)9-5-3-4-6-11(9)15-12/h8-9,12,14-15,18H,6-7,10-11,13H2,1-5H3,(H,24,25,28);3,5,8,10H,4,6-7H2,1-2H3,(H,13,14)
InChIKeyDPLMNKMHYMLEIO-UHFFFAOYSA-N
MW607.80 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide

tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide (PubChem CID 156742951) has the molecular formula C34H49N5O5 and a molecular weight of 607.80 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide
PubChem CID156742951
Molecular FormulaC34H49N5O5
Molecular Weight607.80 g/mol
Exact Mass607.37
IUPAC Nametert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide
SMILESCC1(C)CC(NC=O)C2=C(CCC=C2)O1.CCC1(CC)CC(=O)N(C(c2cccnc2)C2CC2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C22H32N4O3.C12H17NO2/c1-6-22(7-2)13-17(27)26(19(25-22)24-20(28)29-21(3,4)5)18(15-10-11-15)16-9-8-12-23-14-16;1-12(2)7-10(13-8-14)9-5-3-4-6-11(9)15-12/h8-9,12,14-15,18H,6-7,10-11,13H2,1-5H3,(H,24,25,28);3,5,8,10H,4,6-7H2,1-2H3,(H,13,14)
InChIKeyDPLMNKMHYMLEIO-UHFFFAOYSA-N
XLogP6.11
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide with MolForge

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Related Compounds

trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[5-ethenyl-6-[(E)-2-fluoroprop-1-enyl]-2,2-dimethyl-3,4-dihydropyran-4-yl]cyclopropane-1-carboxamide
CID 169560623
tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59869065
tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 59869082
trans-ethyl (1R,2R)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
CID 156416262
tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 156416376
tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 156742913
trans-ethyl (1R,2R)-2-[(S)-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
CID 156742957
(6R)-2-amino-3-[cyclopropyl(pyridin-3-yl)methyl]-6-ethyl-6-methyl-5H-pyrimidin-4-one;methanamine
CID 156742966
ethyl (2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
CID 164864642
ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate
CID 164864893
acetylene;(2S)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(1S)-1-(2-fluorophenyl)-3-methoxy-3-methylbutyl]cyclopropane-1-carboxamide;ethane;pyridine
CID 164865025
ethyl 2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-pyridin-3-ylmethyl]cyclopropane-1-carboxylate
CID 170429910

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide?
The IUPAC name of tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide (CID 156742951) is tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide is CC1(C)CC(NC=O)C2=C(CCC=C2)O1.CCC1(CC)CC(=O)N(C(c2cccnc2)C2CC2)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide?
The InChIKey is DPLMNKMHYMLEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.C12H17NO2/c1-6-22(7-2)13-17(27)26(19(25-22)24-20(28)29-21(3,4)5)18(15-10-11-15)16-9-8-12-23-14-16;1-12(2)7-10(13-8-14)9-5-3-4-6-11(9)15-12/h8-9,12,14-15,18H,6-7,10-11,13H2,1-5H3,(H,24,25,28);3,5,8,10H,4,6-7H2,1-2H3,(H,13,14).
What are the key properties of tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide?
tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide has a molecular weight of 607.80 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclopropyl(pyridin-3-yl)methyl]-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate;N-(2,2-dimethyl-3,4,7,8-tetrahydrochromen-4-yl)formamide is sourced from PubChem (CID 156742951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).