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

C25H36N4O2 — CID 42775012

IUPAC(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCN(c3nc(C)nc(C)c3C(C)C)CC2)cc1
InChIInChI=1S/C25H36N4O2/c1-6-7-17-31-22-11-9-21(10-12-22)25(30)29-14-8-13-28(15-16-29)24-23(18(2)3)19(4)26-20(5)27-24/h9-12,18H,6-8,13-17H2,1-5H3
InChIKeyVIVHDMVGZDFJHB-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.75
Rot. Bonds7

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

(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42775012) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42775012
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCN(c3nc(C)nc(C)c3C(C)C)CC2)cc1
InChIInChI=1S/C25H36N4O2/c1-6-7-17-31-22-11-9-21(10-12-22)25(30)29-14-8-13-28(15-16-29)24-23(18(2)3)19(4)26-20(5)27-24/h9-12,18H,6-8,13-17H2,1-5H3
InChIKeyVIVHDMVGZDFJHB-UHFFFAOYSA-N
XLogP4.75
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 4667570
[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 5047532
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655
(4-butoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748457
(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4047446
1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one
CID 4133753
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 5056987
(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808694
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3318799
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
CID 3518480
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 42775012) is (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCCN(c3nc(C)nc(C)c3C(C)C)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VIVHDMVGZDFJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-6-7-17-31-22-11-9-21(10-12-22)25(30)29-14-8-13-28(15-16-29)24-23(18(2)3)19(4)26-20(5)27-24/h9-12,18H,6-8,13-17H2,1-5H3.
What are the key properties of (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 424.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42775012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).