azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone

C21H28N4O3 — CID 109331752

IUPACazepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone
SMILESCOc1ccc(CNc2nc(C)cc(C(=O)N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C21H28N4O3/c1-15-12-17(20(26)25-10-6-4-5-7-11-25)24-21(23-15)22-14-16-8-9-18(27-2)19(13-16)28-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,23,24)
InChIKeyYSWPGLGUKDCKNS-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.43
Rot. Bonds6

About azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone

azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone (PubChem CID 109331752) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone
PubChem CID109331752
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nameazepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone
SMILESCOc1ccc(CNc2nc(C)cc(C(=O)N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C21H28N4O3/c1-15-12-17(20(26)25-10-6-4-5-7-11-25)24-21(23-15)22-14-16-8-9-18(27-2)19(13-16)28-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,23,24)
InChIKeyYSWPGLGUKDCKNS-UHFFFAOYSA-N
XLogP3.43
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322480
[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322458
[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449
[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321853
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112922785
[4-[(3,4-dimethoxyphenyl)methylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204409
2-[(3,4-dimethoxyphenyl)methylamino]-N-(2-methoxyethyl)-6-methylpyrimidine-4-carboxamide
CID 109323716
2-[(3,4-dimethoxyphenyl)methylamino]-N,6-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 109331757
azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
CID 109331013
[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322479
1-[4-[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326670
[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321773

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone (CID 109331752) is azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone is COc1ccc(CNc2nc(C)cc(C(=O)N3CCCCCC3)n2)cc1OC.
What is the InChIKey of azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone?
The InChIKey is YSWPGLGUKDCKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-12-17(20(26)25-10-6-4-5-7-11-25)24-21(23-15)22-14-16-8-9-18(27-2)19(13-16)28-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,23,24).
What are the key properties of azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone has a molecular weight of 384.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109331752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).