N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C32H32Cl2N8O2 — CID 155415443

IUPACN-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(Cl)cc1Cl
InChIInChI=1S/C32H32Cl2N8O2/c1-4-28(43)37-26-7-5-6-8-27(26)38-30-24(31(44)39-29-20(2)17-21(33)18-25(29)34)19-35-32(40-30)36-22-9-11-23(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,1,13-16H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
InChIKeyXCVYIHQGKOQMHU-UHFFFAOYSA-N
MW631.57 g/mol
LogP6.71
Rot. Bonds9

About N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415443) has the molecular formula C32H32Cl2N8O2 and a molecular weight of 631.57 g/mol. Its IUPAC name is N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID155415443
Molecular FormulaC32H32Cl2N8O2
Molecular Weight631.57 g/mol
Exact Mass630.20
IUPAC NameN-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(Cl)cc1Cl
InChIInChI=1S/C32H32Cl2N8O2/c1-4-28(43)37-26-7-5-6-8-27(26)38-30-24(31(44)39-29-20(2)17-21(33)18-25(29)34)19-35-32(40-30)36-22-9-11-23(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,1,13-16H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
InChIKeyXCVYIHQGKOQMHU-UHFFFAOYSA-N
XLogP6.71
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415443) is N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is XCVYIHQGKOQMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N8O2/c1-4-28(43)37-26-7-5-6-8-27(26)38-30-24(31(44)39-29-20(2)17-21(33)18-25(29)34)19-35-32(40-30)36-22-9-11-23(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,1,13-16H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40).
What are the key properties of N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 631.57 g/mol, XLogP of 6.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).