2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

C18H27N3O3 — CID 155954991

IUPAC2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC1C[C@@H]2CC(CO)C[C@H]12
InChIInChI=1S/C18H27N3O3/c1-9-14(16(24)21-17(19-9)18(2,3)4)15(23)20-13-7-11-5-10(8-22)6-12(11)13/h10-13,22H,5-8H2,1-4H3,(H,20,23)(H,19,21,24)/t10?,11-,12-,13?/m0/s1
InChIKeyPXWKLVGEIGJTJF-ZFQMDJOTSA-N
MW333.43 g/mol
LogP1.51
Rot. Bonds3

About 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 155954991) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID155954991
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC1C[C@@H]2CC(CO)C[C@H]12
InChIInChI=1S/C18H27N3O3/c1-9-14(16(24)21-17(19-9)18(2,3)4)15(23)20-13-7-11-5-10(8-22)6-12(11)13/h10-13,22H,5-8H2,1-4H3,(H,20,23)(H,19,21,24)/t10?,11-,12-,13?/m0/s1
InChIKeyPXWKLVGEIGJTJF-ZFQMDJOTSA-N
XLogP1.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 155954991) is 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC1C[C@@H]2CC(CO)C[C@H]12.
What is the InChIKey of 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is PXWKLVGEIGJTJF-ZFQMDJOTSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-9-14(16(24)21-17(19-9)18(2,3)4)15(23)20-13-7-11-5-10(8-22)6-12(11)13/h10-13,22H,5-8H2,1-4H3,(H,20,23)(H,19,21,24)/t10?,11-,12-,13?/m0/s1.
What are the key properties of 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(1S,5S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155954991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).