N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine

C18H18ClN5O3S — CID 59486232

IUPACN-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(S(C)=O)ncn2)c1C
InChIInChI=1S/C18H18ClN5O3S/c1-10-13(26-2)6-14(27-3)16(19)17(10)24-18-11(7-20-8-23-18)12-5-15(28(4)25)22-9-21-12/h5-9H,1-4H3,(H,20,23,24)
InChIKeyRQUOREDLEZSOQN-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.39
Rot. Bonds6

About N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine

N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine (PubChem CID 59486232) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine
PubChem CID59486232
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC NameN-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(S(C)=O)ncn2)c1C
InChIInChI=1S/C18H18ClN5O3S/c1-10-13(26-2)6-14(27-3)16(19)17(10)24-18-11(7-20-8-23-18)12-5-15(28(4)25)22-9-21-12/h5-9H,1-4H3,(H,20,23,24)
InChIKeyRQUOREDLEZSOQN-UHFFFAOYSA-N
XLogP3.39
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea
CID 143611557
6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine
CID 143611540
4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide
CID 24815234
2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24815485
2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24815482
2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24815484
2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24815402
4-N-(4-chloro-2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 79915939
3-chloro-7-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2,6-naphthyridine
CID 135181041
2-[4-[[6-[[6-[3-(2-chloro-3,5-dimethoxy-6-methylanilino)pyrazin-2-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
CID 143611556
1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
CID 87296352
6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[(3S)-oxolan-3-yl]pyrimidin-4-amine
CID 154684608

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine (CID 59486232) is N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine is COc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(S(C)=O)ncn2)c1C.
What is the InChIKey of N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine?
The InChIKey is RQUOREDLEZSOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-10-13(26-2)6-14(27-3)16(19)17(10)24-18-11(7-20-8-23-18)12-5-15(28(4)25)22-9-21-12/h5-9H,1-4H3,(H,20,23,24).
What are the key properties of N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine?
N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine has a molecular weight of 419.89 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3,5-dimethoxy-6-methylphenyl)-5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 59486232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).