4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

C16H18N8S — CID 50962392

IUPAC4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESNc1cc(NCc2csc(-c3ncccn3)n2)nc(N2CCCC2)n1
InChIInChI=1S/C16H18N8S/c17-12-8-13(23-16(22-12)24-6-1-2-7-24)20-9-11-10-25-15(21-11)14-18-4-3-5-19-14/h3-5,8,10H,1-2,6-7,9H2,(H3,17,20,22,23)
InChIKeyHBYBZPFAWFANEF-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.18
Rot. Bonds5

About 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (PubChem CID 50962392) has the molecular formula C16H18N8S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
PubChem CID50962392
Molecular FormulaC16H18N8S
Molecular Weight354.44 g/mol
Exact Mass354.14
IUPAC Name4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESNc1cc(NCc2csc(-c3ncccn3)n2)nc(N2CCCC2)n1
InChIInChI=1S/C16H18N8S/c17-12-8-13(23-16(22-12)24-6-1-2-7-24)20-9-11-10-25-15(21-11)14-18-4-3-5-19-14/h3-5,8,10H,1-2,6-7,9H2,(H3,17,20,22,23)
InChIKeyHBYBZPFAWFANEF-UHFFFAOYSA-N
XLogP2.18
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (CID 50962392) is 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is Nc1cc(NCc2csc(-c3ncccn3)n2)nc(N2CCCC2)n1.
What is the InChIKey of 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The InChIKey is HBYBZPFAWFANEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8S/c17-12-8-13(23-16(22-12)24-6-1-2-7-24)20-9-11-10-25-15(21-11)14-18-4-3-5-19-14/h3-5,8,10H,1-2,6-7,9H2,(H3,17,20,22,23).
What are the key properties of 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine has a molecular weight of 354.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 50962392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).