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

C34H47N5O5 — CID 156742913

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-dihydrochromen-4-yl)formamide
SMILESCC1(C)CC(NC=O)c2ccccc2O1.CCC1(CC)CC(=O)N(C(c2cccnc2)C2CC2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C22H32N4O3.C12H15NO2/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);3-6,8,10H,7H2,1-2H3,(H,13,14)
InChIKeyOYRVDEOKUNVAGH-UHFFFAOYSA-N
MW605.78 g/mol
LogP6.24
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-dihydrochromen-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-dihydrochromen-4-yl)formamide (PubChem CID 156742913) has the molecular formula C34H47N5O5 and a molecular weight of 605.78 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-dihydrochromen-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-dihydrochromen-4-yl)formamide
PubChem CID156742913
Molecular FormulaC34H47N5O5
Molecular Weight605.78 g/mol
Exact Mass605.36
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-dihydrochromen-4-yl)formamide
SMILESCC1(C)CC(NC=O)c2ccccc2O1.CCC1(CC)CC(=O)N(C(c2cccnc2)C2CC2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C22H32N4O3.C12H15NO2/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);3-6,8,10H,7H2,1-2H3,(H,13,14)
InChIKeyOYRVDEOKUNVAGH-UHFFFAOYSA-N
XLogP6.24
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[[(4S)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 156389697
trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 164610200
trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylcyclopropane-1-carboxamide
CID 164615007
trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164614097
2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyridine-4-carboxamide
CID 166705863
5-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyridine-3-carboxamide
CID 166705865
3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea
CID 12733204
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 45810780
N-[4-[4-[3-[4-(benzylamino)piperidin-1-yl]propoxy]-2-oxochromen-7-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 172447503
N-[4-[4-[3-[(1-benzylpiperidin-4-yl)amino]propoxy]-2-oxochromen-7-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 172468821
tert-butyl N-[4-[[4-[6-fluoro-4-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 68292249
tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 88924376

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-dihydrochromen-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-dihydrochromen-4-yl)formamide (CID 156742913) 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-dihydrochromen-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-dihydrochromen-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-dihydrochromen-4-yl)formamide is CC1(C)CC(NC=O)c2ccccc2O1.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-dihydrochromen-4-yl)formamide?
The InChIKey is OYRVDEOKUNVAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.C12H15NO2/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);3-6,8,10H,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-dihydrochromen-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-dihydrochromen-4-yl)formamide has a molecular weight of 605.78 g/mol, XLogP of 6.24, 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-dihydrochromen-4-yl)formamide is sourced from PubChem (CID 156742913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).