azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone

C19H23ClN4O3 — CID 109264943

IUPACazepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
SMILESCOc1cc(Nc2ncc(C(=O)N3CCCCCC3)cn2)c(OC)cc1Cl
InChIInChI=1S/C19H23ClN4O3/c1-26-16-10-15(17(27-2)9-14(16)20)23-19-21-11-13(12-22-19)18(25)24-7-5-3-4-6-8-24/h9-12H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyUSVAMHZMQFQXCM-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.91
Rot. Bonds5

About azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone

azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone (PubChem CID 109264943) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
PubChem CID109264943
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Nameazepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
SMILESCOc1cc(Nc2ncc(C(=O)N3CCCCCC3)cn2)c(OC)cc1Cl
InChIInChI=1S/C19H23ClN4O3/c1-26-16-10-15(17(27-2)9-14(16)20)23-19-21-11-13(12-22-19)18(25)24-7-5-3-4-6-8-24/h9-12H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyUSVAMHZMQFQXCM-UHFFFAOYSA-N
XLogP3.91
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]methanone
CID 109162064
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
CID 109176055
[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166204
[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250025
azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone
CID 109264876
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264167
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250448
azepan-1-yl-[5-(4-chloro-2-methoxy-5-methylanilino)-2-pyridinyl]methanone
CID 109196845

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone (CID 109264943) is azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone is COc1cc(Nc2ncc(C(=O)N3CCCCCC3)cn2)c(OC)cc1Cl.
What is the InChIKey of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone?
The InChIKey is USVAMHZMQFQXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-26-16-10-15(17(27-2)9-14(16)20)23-19-21-11-13(12-22-19)18(25)24-7-5-3-4-6-8-24/h9-12H,3-8H2,1-2H3,(H,21,22,23).
What are the key properties of azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone?
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone has a molecular weight of 390.87 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109264943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).