N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide

C24H28ClN5O4 — CID 171834772

IUPACN-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(OCCN(C)C)c(C)c2)ncc1C(=O)Nc1c(Cl)ccc(O)c1C
InChIInChI=1S/C24H28ClN5O4/c1-14-12-16(6-9-20(14)34-11-10-30(3)4)27-24-26-13-17(23(29-24)33-5)22(32)28-21-15(2)19(31)8-7-18(21)25/h6-9,12-13,31H,10-11H2,1-5H3,(H,28,32)(H,26,27,29)
InChIKeyDLPDTCLOKKTXHK-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.40
Rot. Bonds9

About N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide

N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide (PubChem CID 171834772) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide
PubChem CID171834772
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC NameN-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide
SMILESCOc1nc(Nc2ccc(OCCN(C)C)c(C)c2)ncc1C(=O)Nc1c(Cl)ccc(O)c1C
InChIInChI=1S/C24H28ClN5O4/c1-14-12-16(6-9-20(14)34-11-10-30(3)4)27-24-26-13-17(23(29-24)33-5)22(32)28-21-15(2)19(31)8-7-18(21)25/h6-9,12-13,31H,10-11H2,1-5H3,(H,28,32)(H,26,27,29)
InChIKeyDLPDTCLOKKTXHK-UHFFFAOYSA-N
XLogP4.40
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dichlorophenyl)-4-methoxy-2-(3-methyl-4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 171834950
N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834953
2-[3-[2-(dimethylamino)ethylcarbamoyl]anilino]-N-(2,6-dimethylphenyl)-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
CID 69069229
N-(2,6-dichlorophenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(3-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69063649
2,6-dichloro-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]pyridine-4-carboxamide
CID 86964022
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide
CID 69064412
N-(2,6-dichlorophenyl)-4-methoxy-2-methylpyrimidine-5-carboxamide
CID 171834940
4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 11250989
2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-7-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 166981598
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
4-chloro-N-(4-methoxy-3-methylphenyl)pyridine-3-carboxamide
CID 81227052
2-chloro-N-(2-chloro-6-methoxyphenyl)-4-methoxypyrimidine-5-carboxamide
CID 171834988

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide (CID 171834772) is N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide is COc1nc(Nc2ccc(OCCN(C)C)c(C)c2)ncc1C(=O)Nc1c(Cl)ccc(O)c1C.
What is the InChIKey of N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide?
The InChIKey is DLPDTCLOKKTXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-14-12-16(6-9-20(14)34-11-10-30(3)4)27-24-26-13-17(23(29-24)33-5)22(32)28-21-15(2)19(31)8-7-18(21)25/h6-9,12-13,31H,10-11H2,1-5H3,(H,28,32)(H,26,27,29).
What are the key properties of N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide?
N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide has a molecular weight of 485.97 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-hydroxy-2-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-3-methylanilino]-4-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 171834772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).