2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone

C23H24ClN5O2 — CID 134798914

IUPAC2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)Cc4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H24ClN5O2/c1-31-20-7-5-19(6-8-20)26-21-9-10-25-23(27-21)29-13-11-28(12-14-29)22(30)16-17-3-2-4-18(24)15-17/h2-10,15H,11-14,16H2,1H3,(H,25,26,27)
InChIKeyBKFYUZZWTQOLMC-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.77
Rot. Bonds6

About 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 134798914) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID134798914
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)Cc4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H24ClN5O2/c1-31-20-7-5-19(6-8-20)26-21-9-10-25-23(27-21)29-13-11-28(12-14-29)22(30)16-17-3-2-4-18(24)15-17/h2-10,15H,11-14,16H2,1H3,(H,25,26,27)
InChIKeyBKFYUZZWTQOLMC-UHFFFAOYSA-N
XLogP3.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Betrixaban
CID 10275777
6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 41
CID 5327888
6-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327894
6-(2,6-dichlorophenyl)-2-[(3-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327895
6-(2,6-Dichlorophenyl)-2-(4-methoxyphenylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327896
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 53
CID 5327899
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 134798914) is 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is COc1ccc(Nc2ccnc(N3CCN(C(=O)Cc4cccc(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is BKFYUZZWTQOLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-31-20-7-5-19(6-8-20)26-21-9-10-25-23(27-21)29-13-11-28(12-14-29)22(30)16-17-3-2-4-18(24)15-17/h2-10,15H,11-14,16H2,1H3,(H,25,26,27).
What are the key properties of 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 437.93 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134798914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).