6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C21H19ClN6O — CID 168923080

IUPAC6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCOc1c(Cl)nc(-c2cccc(-c3ccn(C)n3)c2)nc1NCc1cccnc1
InChIInChI=1S/C21H19ClN6O/c1-28-10-8-17(27-28)15-6-3-7-16(11-15)20-25-19(22)18(29-2)21(26-20)24-13-14-5-4-9-23-12-14/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyCTQRNNOZVHHCNS-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.21
Rot. Bonds6

About 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 168923080) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID168923080
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCOc1c(Cl)nc(-c2cccc(-c3ccn(C)n3)c2)nc1NCc1cccnc1
InChIInChI=1S/C21H19ClN6O/c1-28-10-8-17(27-28)15-6-3-7-16(11-15)20-25-19(22)18(29-2)21(26-20)24-13-14-5-4-9-23-12-14/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyCTQRNNOZVHHCNS-UHFFFAOYSA-N
XLogP4.21
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-2-[3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]pyrimidine
CID 28664911
2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine
CID 168922946
N-benzyl-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181024
4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250410
2-pyridin-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 9024030
1-N'-(5-bromo-2-methoxyphenyl)-1-N-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]ethene-1,1-diamine
CID 146621385
8,9-dimethoxy-2-phenyl-N-(pyridin-3-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880427
1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea
CID 147013638
1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
CID 117084022
2-[3-(3-methoxyphenyl)-5-(pyridin-3-ylmethylamino)pyrazol-1-yl]ethanol
CID 110924557
N-(furan-3-ylmethyl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181026
2-chloro-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 114043542

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 168923080) is 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is COc1c(Cl)nc(-c2cccc(-c3ccn(C)n3)c2)nc1NCc1cccnc1.
What is the InChIKey of 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is CTQRNNOZVHHCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-28-10-8-17(27-28)15-6-3-7-16(11-15)20-25-19(22)18(29-2)21(26-20)24-13-14-5-4-9-23-12-14/h3-12H,13H2,1-2H3,(H,24,25,26).
What are the key properties of 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 406.88 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 168923080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).