3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide

C17H17N7O2S — CID 88968849

IUPAC3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(NC(=O)CCN)sc1-c1ccnc(Nc2cccc(N=O)c2)n1
InChIInChI=1S/C17H17N7O2S/c1-10-15(27-17(20-10)23-14(25)5-7-18)13-6-8-19-16(22-13)21-11-3-2-4-12(9-11)24-26/h2-4,6,8-9H,5,7,18H2,1H3,(H,19,21,22)(H,20,23,25)
InChIKeyRJWGWLIYMWHQFO-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.34
Rot. Bonds7

About 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide

3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide (PubChem CID 88968849) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide
PubChem CID88968849
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(NC(=O)CCN)sc1-c1ccnc(Nc2cccc(N=O)c2)n1
InChIInChI=1S/C17H17N7O2S/c1-10-15(27-17(20-10)23-14(25)5-7-18)13-6-8-19-16(22-13)21-11-3-2-4-12(9-11)24-26/h2-4,6,8-9H,5,7,18H2,1H3,(H,19,21,22)(H,20,23,25)
InChIKeyRJWGWLIYMWHQFO-UHFFFAOYSA-N
XLogP3.34
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87365300
5-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
CID 11724828
3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
CID 87954429
[4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
CID 175846540
CID 89370521
CID 89370521
1-[4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-3-(3-propan-2-ylphenyl)urea
CID 155669052
N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-oxopentanamide
CID 11336940
3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 174526213
N-[[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 11567302
N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide
CID 142894175
1-[4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 151755824
N-[2-[3-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide
CID 175251030

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide (CID 88968849) is 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide is Cc1nc(NC(=O)CCN)sc1-c1ccnc(Nc2cccc(N=O)c2)n1.
What is the InChIKey of 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is RJWGWLIYMWHQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c1-10-15(27-17(20-10)23-14(25)5-7-18)13-6-8-19-16(22-13)21-11-3-2-4-12(9-11)24-26/h2-4,6,8-9H,5,7,18H2,1H3,(H,19,21,22)(H,20,23,25).
What are the key properties of 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide?
3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 383.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-methyl-5-[2-(3-nitrosoanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 88968849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).