(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H25N7O2 — CID 95215791

IUPAC(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)[C@H](C)NC(=O)N1
InChIInChI=1S/C18H25N7O2/c1-10-14(11(2)22-16(27)21-10)15(26)23-17-4-12-3-13(5-17)7-18(6-12,8-17)25-20-9-19-24-25/h9-10,12-13H,3-8H2,1-2H3,(H,23,26)(H2,21,22,27)/t10-,12-,13+,17?,18?/m0/s1
InChIKeyGZRHEZGICRVCHF-UAZBWFNESA-N
MW371.45 g/mol
LogP0.81
Rot. Bonds3

About (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 95215791) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID95215791
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)[C@H](C)NC(=O)N1
InChIInChI=1S/C18H25N7O2/c1-10-14(11(2)22-16(27)21-10)15(26)23-17-4-12-3-13(5-17)7-18(6-12,8-17)25-20-9-19-24-25/h9-10,12-13H,3-8H2,1-2H3,(H,23,26)(H2,21,22,27)/t10-,12-,13+,17?,18?/m0/s1
InChIKeyGZRHEZGICRVCHF-UAZBWFNESA-N
XLogP0.81
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 95215791) is (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)[C@H](C)NC(=O)N1.
What is the InChIKey of (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is GZRHEZGICRVCHF-UAZBWFNESA-N. The full InChI is InChI=1S/C18H25N7O2/c1-10-14(11(2)22-16(27)21-10)15(26)23-17-4-12-3-13(5-17)7-18(6-12,8-17)25-20-9-19-24-25/h9-10,12-13H,3-8H2,1-2H3,(H,23,26)(H2,21,22,27)/t10-,12-,13+,17?,18?/m0/s1.
What are the key properties of (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 95215791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).