2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide

C15H15N7O2S — CID 46185381

IUPAC2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide
SMILESC[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc3scnc3c2)n1)C(N)=O
InChIInChI=1S/C15H15N7O2S/c1-7(12(16)23)20-15-18-5-9(13(17)24)14(22-15)21-8-2-3-11-10(4-8)19-6-25-11/h2-7H,1H3,(H2,16,23)(H2,17,24)(H2,18,20,21,22)/t7-/m1/s1
InChIKeyIVMJGRKSKGPFRB-SSDOTTSWSA-N
MW357.40 g/mol
LogP1.21
Rot. Bonds6

About 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide

2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide (PubChem CID 46185381) has the molecular formula C15H15N7O2S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide
PubChem CID46185381
Molecular FormulaC15H15N7O2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide
SMILESC[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc3scnc3c2)n1)C(N)=O
InChIInChI=1S/C15H15N7O2S/c1-7(12(16)23)20-15-18-5-9(13(17)24)14(22-15)21-8-2-3-11-10(4-8)19-6-25-11/h2-7H,1H3,(H2,16,23)(H2,17,24)(H2,18,20,21,22)/t7-/m1/s1
InChIKeyIVMJGRKSKGPFRB-SSDOTTSWSA-N
XLogP1.21
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide (CID 46185381) is 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide is C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc3scnc3c2)n1)C(N)=O.
What is the InChIKey of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide?
The InChIKey is IVMJGRKSKGPFRB-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H15N7O2S/c1-7(12(16)23)20-15-18-5-9(13(17)24)14(22-15)21-8-2-3-11-10(4-8)19-6-25-11/h2-7H,1H3,(H2,16,23)(H2,17,24)(H2,18,20,21,22)/t7-/m1/s1.
What are the key properties of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(1,3-benzothiazol-5-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 46185381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).