(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C25H36N4O — CID 4667570

IUPAC(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(C)C)c(N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C25H36N4O/c1-17(2)22-18(3)26-19(4)27-23(22)28-13-8-14-29(16-15-28)24(30)20-9-11-21(12-10-20)25(5,6)7/h9-12,17H,8,13-16H2,1-7H3
InChIKeyBABBVUCXNWFHFP-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.87
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 4667570) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID4667570
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(C)C)c(N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C25H36N4O/c1-17(2)22-18(3)26-19(4)27-23(22)28-13-8-14-29(16-15-28)24(30)20-9-11-21(12-10-20)25(5,6)7/h9-12,17H,8,13-16H2,1-7H3
InChIKeyBABBVUCXNWFHFP-UHFFFAOYSA-N
XLogP4.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42775012
(4-tert-butylphenyl)-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4079517
[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 5047532
(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4047446
(4-tert-butylphenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7216299
(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 1029630
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
(3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 1030311
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 4667570) is (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(C(C)C)c(N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BABBVUCXNWFHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-17(2)22-18(3)26-19(4)27-23(22)28-13-8-14-29(16-15-28)24(30)20-9-11-21(12-10-20)25(5,6)7/h9-12,17H,8,13-16H2,1-7H3.
What are the key properties of (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 408.59 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 4667570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).