(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one

C27H40N4O — CID 93113752

IUPAC(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCCN(c2nc(C)nc(CC)c2Cc2ccccc2)CC1
InChIInChI=1S/C27H40N4O/c1-5-8-15-23(6-2)27(32)31-17-12-16-30(18-19-31)26-24(20-22-13-10-9-11-14-22)25(7-3)28-21(4)29-26/h9-11,13-14,23H,5-8,12,15-20H2,1-4H3/t23-/m1/s1
InChIKeyXEZLEARHRPVXQU-HSZRJFAPSA-N
MW436.64 g/mol
LogP5.19
Rot. Bonds9

About (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one

(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one (PubChem CID 93113752) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
PubChem CID93113752
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC Name(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCCN(c2nc(C)nc(CC)c2Cc2ccccc2)CC1
InChIInChI=1S/C27H40N4O/c1-5-8-15-23(6-2)27(32)31-17-12-16-30(18-19-31)26-24(20-22-13-10-9-11-14-22)25(7-3)28-21(4)29-26/h9-11,13-14,23H,5-8,12,15-20H2,1-4H3/t23-/m1/s1
InChIKeyXEZLEARHRPVXQU-HSZRJFAPSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 42775208
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 93122429
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 42775080
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
CID 1027747
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one (CID 93113752) is (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1CCCN(c2nc(C)nc(CC)c2Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The InChIKey is XEZLEARHRPVXQU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H40N4O/c1-5-8-15-23(6-2)27(32)31-17-12-16-30(18-19-31)26-24(20-22-13-10-9-11-14-22)25(7-3)28-21(4)29-26/h9-11,13-14,23H,5-8,12,15-20H2,1-4H3/t23-/m1/s1.
What are the key properties of (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one has a molecular weight of 436.64 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 93113752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).