4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide

C27H30N6O2 — CID 46076920

IUPAC4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCCCCc1nc(N2CCCN(C(=O)Nc3ccccc3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C27H30N6O2/c1-2-3-15-22-29-25(23-24(31-35-26(23)30-22)20-11-6-4-7-12-20)32-16-10-17-33(19-18-32)27(34)28-21-13-8-5-9-14-21/h4-9,11-14H,2-3,10,15-19H2,1H3,(H,28,34)
InChIKeySCHQZWHCIKIACQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.37
Rot. Bonds6

About 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide

4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 46076920) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID46076920
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCCCCc1nc(N2CCCN(C(=O)Nc3ccccc3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C27H30N6O2/c1-2-3-15-22-29-25(23-24(31-35-26(23)30-22)20-11-6-4-7-12-20)32-16-10-17-33(19-18-32)27(34)28-21-13-8-5-9-14-21/h4-9,11-14H,2-3,10,15-19H2,1H3,(H,28,34)
InChIKeySCHQZWHCIKIACQ-UHFFFAOYSA-N
XLogP5.37
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46076903
N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 46076832
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874924
[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 42875002
[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46076795
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874921
N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42875084
4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 46076940
3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-propylpropanamide
CID 53115756
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 46076596
(2-bromophenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42874814

Frequently Asked Questions

What is the IUPAC name of 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide (CID 46076920) is 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide is CCCCc1nc(N2CCCN(C(=O)Nc3ccccc3)CC2)c2c(-c3ccccc3)noc2n1.
What is the InChIKey of 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is SCHQZWHCIKIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-2-3-15-22-29-25(23-24(31-35-26(23)30-22)20-11-6-4-7-12-20)32-16-10-17-33(19-18-32)27(34)28-21-13-8-5-9-14-21/h4-9,11-14H,2-3,10,15-19H2,1H3,(H,28,34).
What are the key properties of 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide?
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46076920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).