2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide

C18H21N7O2S — CID 67003038

IUPAC2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1ncc(C(N)=O)c(Nc2ccc3ncsc3c2)n1)C(N)=O
InChIInChI=1S/C18H21N7O2S/c1-9(2)5-13(16(20)27)24-18-21-7-11(15(19)26)17(25-18)23-10-3-4-12-14(6-10)28-8-22-12/h3-4,6-9,13H,5H2,1-2H3,(H2,19,26)(H2,20,27)(H2,21,23,24,25)
InChIKeyDBADDMOOMLQYFY-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.24
Rot. Bonds8

About 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide

2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 67003038) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
PubChem CID67003038
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1ncc(C(N)=O)c(Nc2ccc3ncsc3c2)n1)C(N)=O
InChIInChI=1S/C18H21N7O2S/c1-9(2)5-13(16(20)27)24-18-21-7-11(15(19)26)17(25-18)23-10-3-4-12-14(6-10)28-8-22-12/h3-4,6-9,13H,5H2,1-2H3,(H2,19,26)(H2,20,27)(H2,21,23,24,25)
InChIKeyDBADDMOOMLQYFY-UHFFFAOYSA-N
XLogP2.24
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide (CID 67003038) is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide is CC(C)CC(Nc1ncc(C(N)=O)c(Nc2ccc3ncsc3c2)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is DBADDMOOMLQYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-9(2)5-13(16(20)27)24-18-21-7-11(15(19)26)17(25-18)23-10-3-4-12-14(6-10)28-8-22-12/h3-4,6-9,13H,5H2,1-2H3,(H2,19,26)(H2,20,27)(H2,21,23,24,25).
What are the key properties of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide?
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 67003038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).