tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate

C18H29N3O4 — CID 164864860

IUPACtert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCCC1(CC)CC(=O)N(C[C@H]2CC2C=O)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C18H29N3O4/c1-6-18(7-2)9-14(23)21(10-12-8-13(12)11-22)15(20-18)19-16(24)25-17(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,20,24)/t12-,13?/m1/s1
InChIKeyIXBRFFQGYGHCCD-PZORYLMUSA-N
MW351.45 g/mol
LogP2.49
Rot. Bonds5

About tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 164864860) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID164864860
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nametert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCCC1(CC)CC(=O)N(C[C@H]2CC2C=O)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C18H29N3O4/c1-6-18(7-2)9-14(23)21(10-12-8-13(12)11-22)15(20-18)19-16(24)25-17(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,20,24)/t12-,13?/m1/s1
InChIKeyIXBRFFQGYGHCCD-PZORYLMUSA-N
XLogP2.49
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(1-cyclopropyl-3-methoxypropyl)-4,4-diethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 156416074
cis-ethyl (1R,2R)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 156416337
tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate
CID 163222333
tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate;methoxyethane
CID 164864859
cis-ethyl (1S,2S)-2-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 164865178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 164864860) is tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate is CCC1(CC)CC(=O)N(C[C@H]2CC2C=O)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is IXBRFFQGYGHCCD-PZORYLMUSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-6-18(7-2)9-14(23)21(10-12-8-13(12)11-22)15(20-18)19-16(24)25-17(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,20,24)/t12-,13?/m1/s1.
What are the key properties of tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 351.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 164864860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).