2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

C15H17FN8 — CID 46175461

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(N[C@@H](C)c2ncc(F)cn2)nc1Nc1cn(C)cn1
InChIInChI=1S/C15H17FN8/c1-9-4-19-15(21-10(2)14-17-5-11(16)6-18-14)23-13(9)22-12-7-24(3)8-20-12/h4-8,10H,1-3H3,(H2,19,21,22,23)/t10-/m0/s1
InChIKeyZNBUQJKZOFOXDO-JTQLQIEISA-N
MW328.36 g/mol
LogP2.36
Rot. Bonds5

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 46175461) has the molecular formula C15H17FN8 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
PubChem CID46175461
Molecular FormulaC15H17FN8
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(N[C@@H](C)c2ncc(F)cn2)nc1Nc1cn(C)cn1
InChIInChI=1S/C15H17FN8/c1-9-4-19-15(21-10(2)14-17-5-11(16)6-18-14)23-13(9)22-12-7-24(3)8-20-12/h4-8,10H,1-3H3,(H2,19,21,22,23)/t10-/m0/s1
InChIKeyZNBUQJKZOFOXDO-JTQLQIEISA-N
XLogP2.36
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (CID 46175461) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is Cc1cnc(N[C@@H](C)c2ncc(F)cn2)nc1Nc1cn(C)cn1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is ZNBUQJKZOFOXDO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17FN8/c1-9-4-19-15(21-10(2)14-17-5-11(16)6-18-14)23-13(9)22-12-7-24(3)8-20-12/h4-8,10H,1-3H3,(H2,19,21,22,23)/t10-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 328.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46175461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).