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

C19H16ClFN6 — CID 88948354

IUPAC2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine
SMILESC[C@H](Nc1nc(Cl)ncc1N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C19H16ClFN6/c1-11(24-17-14(22)10-23-19(20)26-17)18-25-15-8-7-12(21)9-16(15)27(18)13-5-3-2-4-6-13/h2-11H,22H2,1H3,(H,23,24,26)/t11-/m0/s1
InChIKeyASQIICMTPXRBKG-NSHDSACASA-N
MW382.83 g/mol
LogP4.36
Rot. Bonds4

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

2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine (PubChem CID 88948354) has the molecular formula C19H16ClFN6 and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine
PubChem CID88948354
Molecular FormulaC19H16ClFN6
Molecular Weight382.83 g/mol
Exact Mass382.11
IUPAC Name2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine
SMILESC[C@H](Nc1nc(Cl)ncc1N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C19H16ClFN6/c1-11(24-17-14(22)10-23-19(20)26-17)18-25-15-8-7-12(21)9-16(15)27(18)13-5-3-2-4-6-13/h2-11H,22H2,1H3,(H,23,24,26)/t11-/m0/s1
InChIKeyASQIICMTPXRBKG-NSHDSACASA-N
XLogP4.36
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine (CID 88948354) is 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine is C[C@H](Nc1nc(Cl)ncc1N)c1nc2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is ASQIICMTPXRBKG-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClFN6/c1-11(24-17-14(22)10-23-19(20)26-17)18-25-15-8-7-12(21)9-16(15)27(18)13-5-3-2-4-6-13/h2-11H,22H2,1H3,(H,23,24,26)/t11-/m0/s1.
What are the key properties of 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine?
2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 382.83 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 88948354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).