N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide

C20H20ClN5O — CID 109269094

IUPACN-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccc(N(C)C)cc2)nc1
InChIInChI=1S/C20H20ClN5O/c1-13-10-15(21)4-9-18(13)25-19(27)14-11-22-20(23-12-14)24-16-5-7-17(8-6-16)26(2)3/h4-12H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeySOSRTISUWAHOLK-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.50
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide

N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 109269094) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide
PubChem CID109269094
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC NameN-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccc(N(C)C)cc2)nc1
InChIInChI=1S/C20H20ClN5O/c1-13-10-15(21)4-9-18(13)25-19(27)14-11-22-20(23-12-14)24-16-5-7-17(8-6-16)26(2)3/h4-12H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeySOSRTISUWAHOLK-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

2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109269075
N-(4-chloro-2-methylphenyl)-2-(4-ethoxyanilino)pyrimidine-5-carboxamide
CID 109269080
2-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266730
N-(4-chloro-2-methylphenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265407
2-(4-chloroanilino)-N-(2,4-dichlorophenyl)pyrimidine-5-carboxamide
CID 109268911
N-(4-chloro-2-methylphenyl)-2-(2,3-dimethylanilino)pyrimidine-5-carboxamide
CID 109267225
N-(4-chloro-2-methylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268395
2-(tert-butylamino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109263001
2-(2,4-dichloroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266433
2-(3,4-dichloroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266432
N-(4-chloro-2-methylphenyl)-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109269101
2-(4-bromoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266398

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide (CID 109269094) is N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1cnc(Nc2ccc(N(C)C)cc2)nc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is SOSRTISUWAHOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-13-10-15(21)4-9-18(13)25-19(27)14-11-22-20(23-12-14)24-16-5-7-17(8-6-16)26(2)3/h4-12H,1-3H3,(H,25,27)(H,22,23,24).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide?
N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-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-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109269094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).