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

C14H13ClF2N8 — CID 46175828

IUPAC6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Cl)c(F)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H13ClF2N8/c1-7(12-18-3-8(16)4-19-12)21-14-23-11(15)10(17)13(24-14)22-9-5-25(2)6-20-9/h3-7H,1-2H3,(H2,21,22,23,24)/t7-/m0/s1
InChIKeySJJUGEZGJBRXOF-ZETCQYMHSA-N
MW366.76 g/mol
LogP2.85
Rot. Bonds5

About 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 46175828) has the molecular formula C14H13ClF2N8 and a molecular weight of 366.76 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
PubChem CID46175828
Molecular FormulaC14H13ClF2N8
Molecular Weight366.76 g/mol
Exact Mass366.09
IUPAC Name6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Cl)c(F)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H13ClF2N8/c1-7(12-18-3-8(16)4-19-12)21-14-23-11(15)10(17)13(24-14)22-9-5-25(2)6-20-9/h3-7H,1-2H3,(H2,21,22,23,24)/t7-/m0/s1
InChIKeySJJUGEZGJBRXOF-ZETCQYMHSA-N
XLogP2.85
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (CID 46175828) is 6-chloro-5-fluoro-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 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is C[C@H](Nc1nc(Cl)c(F)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1.
What is the InChIKey of 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is SJJUGEZGJBRXOF-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClF2N8/c1-7(12-18-3-8(16)4-19-12)21-14-23-11(15)10(17)13(24-14)22-9-5-25(2)6-20-9/h3-7H,1-2H3,(H2,21,22,23,24)/t7-/m0/s1.
What are the key properties of 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 366.76 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46175828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).