2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine

C17H18ClN5S — CID 6539303

IUPAC2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c(Cl)c3)n2)s1
InChIInChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
InChIKeyFUDBRAFSKPGJJE-UHFFFAOYSA-N
MW359.89 g/mol
LogP4.68
Rot. Bonds4

About 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine

2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 6539303) has the molecular formula C17H18ClN5S and a molecular weight of 359.89 g/mol. Its IUPAC name is 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID6539303
Molecular FormulaC17H18ClN5S
Molecular Weight359.89 g/mol
Exact Mass359.10
IUPAC Name2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c(Cl)c3)n2)s1
InChIInChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
InChIKeyFUDBRAFSKPGJJE-UHFFFAOYSA-N
XLogP4.68
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine (CID 6539303) is 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine is Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c(Cl)c3)n2)s1.
What is the InChIKey of 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is FUDBRAFSKPGJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22).
What are the key properties of 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine?
2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 359.89 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 6539303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).