N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

C20H20ClN5O — CID 109317094

IUPACN-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C20H20ClN5O/c1-13-16(21)5-4-6-17(13)24-19(27)18-11-12-22-20(25-18)23-14-7-9-15(10-8-14)26(2)3/h4-12H,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyPYLHWEJFJMOVOL-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.50
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (PubChem CID 109317094) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
PubChem CID109317094
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C20H20ClN5O/c1-13-16(21)5-4-6-17(13)24-19(27)18-11-12-22-20(25-18)23-14-7-9-15(10-8-14)26(2)3/h4-12H,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyPYLHWEJFJMOVOL-UHFFFAOYSA-N
XLogP4.50
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109315663
2-(2-chloroanilino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109316733
2-(3-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316816
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316704
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109317097
N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109316369
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314145
2-(3-chloro-2-methylanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109316980
2-(4-bromoanilino)-N-(2,3-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315471
N-(3-chloro-2-methylphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317101
2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109317046
N-(2,3-dichlorophenyl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315169

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (CID 109317094) is N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1ccnc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The InChIKey is PYLHWEJFJMOVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-13-16(21)5-4-6-17(13)24-19(27)18-11-12-22-20(25-18)23-14-7-9-15(10-8-14)26(2)3/h4-12H,1-3H3,(H,24,27)(H,22,23,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide has a molecular weight of 381.87 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109317094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).