N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C19H22N6O2S — CID 122294733

IUPACN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3scnc3C)n2)cc1
InChIInChI=1S/C19H22N6O2S/c1-12-10-16(24-14-4-6-15(27-3)7-5-14)25-19(23-12)21-9-8-20-18(26)17-13(2)22-11-28-17/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H2,21,23,24,25)
InChIKeyPWYHKLFSGUGOHH-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.14
Rot. Bonds8

About N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 122294733) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID122294733
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3scnc3C)n2)cc1
InChIInChI=1S/C19H22N6O2S/c1-12-10-16(24-14-4-6-15(27-3)7-5-14)25-19(23-12)21-9-8-20-18(26)17-13(2)22-11-28-17/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H2,21,23,24,25)
InChIKeyPWYHKLFSGUGOHH-UHFFFAOYSA-N
XLogP3.14
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055
2,4-dimethyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 122324881

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 122294733) is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3scnc3C)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PWYHKLFSGUGOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-12-10-16(24-14-4-6-15(27-3)7-5-14)25-19(23-12)21-9-8-20-18(26)17-13(2)22-11-28-17/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H2,21,23,24,25).
What are the key properties of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122294733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).