2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine

C21H18ClN5S — CID 168580272

IUPAC2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine
SMILESCc1ccccc1Nc1ccnc(-c2cccc(NCc3cnc(Cl)s3)c2)n1
InChIInChI=1S/C21H18ClN5S/c1-14-5-2-3-8-18(14)26-19-9-10-23-20(27-19)15-6-4-7-16(11-15)24-12-17-13-25-21(22)28-17/h2-11,13,24H,12H2,1H3,(H,23,26,27)
InChIKeyTWSRXWNRFYJYHZ-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.92
Rot. Bonds6

About 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine

2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine (PubChem CID 168580272) has the molecular formula C21H18ClN5S and a molecular weight of 407.93 g/mol. Its IUPAC name is 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine
PubChem CID168580272
Molecular FormulaC21H18ClN5S
Molecular Weight407.93 g/mol
Exact Mass407.10
IUPAC Name2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine
SMILESCc1ccccc1Nc1ccnc(-c2cccc(NCc3cnc(Cl)s3)c2)n1
InChIInChI=1S/C21H18ClN5S/c1-14-5-2-3-8-18(14)26-19-9-10-23-20(27-19)15-6-4-7-16(11-15)24-12-17-13-25-21(22)28-17/h2-11,13,24H,12H2,1H3,(H,23,26,27)
InChIKeyTWSRXWNRFYJYHZ-UHFFFAOYSA-N
XLogP5.92
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)aniline
CID 168581794
2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168541135
2-chloro-N'-[3-[4-(2-methylanilino)pyrimidin-2-yl]phenyl]ethanimidamide
CID 169369823
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
[5-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]furan-2-yl]methanol
CID 168582662
3-(4-bromo-1-methylpyrazol-3-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168580875
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylisoquinolin-5-amine
CID 168582921
N-[5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]-4-methylbenzamide
CID 168581864
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(6-methylpyrazin-2-yl)oxyaniline
CID 168583427

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine (CID 168580272) is 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine is Cc1ccccc1Nc1ccnc(-c2cccc(NCc3cnc(Cl)s3)c2)n1.
What is the InChIKey of 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine?
The InChIKey is TWSRXWNRFYJYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5S/c1-14-5-2-3-8-18(14)26-19-9-10-23-20(27-19)15-6-4-7-16(11-15)24-12-17-13-25-21(22)28-17/h2-11,13,24H,12H2,1H3,(H,23,26,27).
What are the key properties of 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine?
2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine has a molecular weight of 407.93 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-(2-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 168580272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).