N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide

C18H20N6OS — CID 58974740

IUPACN-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)NCCN)s3)n2)c1
InChIInChI=1S/C18H20N6OS/c1-11-7-12(2)9-13(8-11)23-18-21-5-3-14(24-18)17-22-10-15(26-17)16(25)20-6-4-19/h3,5,7-10H,4,6,19H2,1-2H3,(H,20,25)(H,21,23,24)
InChIKeyDFGYJNLCXINPBZ-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.65
Rot. Bonds6

About N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 58974740) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID58974740
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)NCCN)s3)n2)c1
InChIInChI=1S/C18H20N6OS/c1-11-7-12(2)9-13(8-11)23-18-21-5-3-14(24-18)17-22-10-15(26-17)16(25)20-6-4-19/h3,5,7-10H,4,6,19H2,1-2H3,(H,20,25)(H,21,23,24)
InChIKeyDFGYJNLCXINPBZ-UHFFFAOYSA-N
XLogP2.65
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide (CID 58974740) is N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3ncc(C(=O)NCCN)s3)n2)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is DFGYJNLCXINPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-11-7-12(2)9-13(8-11)23-18-21-5-3-14(24-18)17-22-10-15(26-17)16(25)20-6-4-19/h3,5,7-10H,4,6,19H2,1-2H3,(H,20,25)(H,21,23,24).
What are the key properties of N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 368.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58974740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).