4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide

C27H33N5O2 — CID 1027646

IUPAC4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N5O2/c1-19-10-12-22(13-11-19)18-23-20(2)28-21(3)29-26(23)31-14-7-15-32(17-16-31)27(33)30-24-8-5-6-9-25(24)34-4/h5-6,8-13H,7,14-18H2,1-4H3,(H,30,33)
InChIKeyXOUJTYMJHICRRT-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.75
Rot. Bonds5

About 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide

4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 1027646) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
PubChem CID1027646
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N5O2/c1-19-10-12-22(13-11-19)18-23-20(2)28-21(3)29-26(23)31-14-7-15-32(17-16-31)27(33)30-24-8-5-6-9-25(24)34-4/h5-6,8-13H,7,14-18H2,1-4H3,(H,30,33)
InChIKeyXOUJTYMJHICRRT-UHFFFAOYSA-N
XLogP4.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 1027582
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4116051
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3609310
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3881174
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide (CID 1027646) is 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide is COc1ccccc1NC(=O)N1CCCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XOUJTYMJHICRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19-10-12-22(13-11-19)18-23-20(2)28-21(3)29-26(23)31-14-7-15-32(17-16-31)27(33)30-24-8-5-6-9-25(24)34-4/h5-6,8-13H,7,14-18H2,1-4H3,(H,30,33).
What are the key properties of 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 1027646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).