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

C14H14ClFN8 — CID 46176417

IUPAC5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H14ClFN8/c1-8(12-17-3-9(16)4-18-12)21-14-19-5-10(15)13(23-14)22-11-6-24(2)7-20-11/h3-8H,1-2H3,(H2,19,21,22,23)/t8-/m0/s1
InChIKeyMCQOIECYCLOOKY-QMMMGPOBSA-N
MW348.77 g/mol
LogP2.71
Rot. Bonds5

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

5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 46176417) has the molecular formula C14H14ClFN8 and a molecular weight of 348.77 g/mol. Its IUPAC name is 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
PubChem CID46176417
Molecular FormulaC14H14ClFN8
Molecular Weight348.77 g/mol
Exact Mass348.10
IUPAC Name5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H14ClFN8/c1-8(12-17-3-9(16)4-18-12)21-14-19-5-10(15)13(23-14)22-11-6-24(2)7-20-11/h3-8H,1-2H3,(H2,19,21,22,23)/t8-/m0/s1
InChIKeyMCQOIECYCLOOKY-QMMMGPOBSA-N
XLogP2.71
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine 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 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (CID 46176417) is 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is C[C@H](Nc1ncc(Cl)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1.
What is the InChIKey of 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is MCQOIECYCLOOKY-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClFN8/c1-8(12-17-3-9(16)4-18-12)21-14-19-5-10(15)13(23-14)22-11-6-24(2)7-20-11/h3-8H,1-2H3,(H2,19,21,22,23)/t8-/m0/s1.
What are the key properties of 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 348.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46176417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).