6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

C13H13ClFN9 — CID 86656012

IUPAC6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Cl)nc(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C13H13ClFN9/c1-7(10-16-3-8(15)4-17-10)19-12-21-11(14)22-13(23-12)20-9-5-24(2)6-18-9/h3-7H,1-2H3,(H2,19,20,21,22,23)/t7-/m0/s1
InChIKeyKMEMBSMWWVZRBH-ZETCQYMHSA-N
MW349.76 g/mol
LogP2.10
Rot. Bonds5

About 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 86656012) has the molecular formula C13H13ClFN9 and a molecular weight of 349.76 g/mol. Its IUPAC name is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID86656012
Molecular FormulaC13H13ClFN9
Molecular Weight349.76 g/mol
Exact Mass349.10
IUPAC Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Cl)nc(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C13H13ClFN9/c1-7(10-16-3-8(15)4-17-10)19-12-21-11(14)22-13(23-12)20-9-5-24(2)6-18-9/h3-7H,1-2H3,(H2,19,20,21,22,23)/t7-/m0/s1
InChIKeyKMEMBSMWWVZRBH-ZETCQYMHSA-N
XLogP2.10
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (CID 86656012) is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is C[C@H](Nc1nc(Cl)nc(Nc2cn(C)cn2)n1)c1ncc(F)cn1.
What is the InChIKey of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KMEMBSMWWVZRBH-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13ClFN9/c1-7(10-16-3-8(15)4-17-10)19-12-21-11(14)22-13(23-12)20-9-5-24(2)6-18-9/h3-7H,1-2H3,(H2,19,20,21,22,23)/t7-/m0/s1.
What are the key properties of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 349.76 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86656012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).