4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine

C16H16BrFN6 — CID 141346025

IUPAC4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(N)ncn1)c1nc2ccc(F)c(Br)c2n1C1CC1
InChIInChI=1S/C16H16BrFN6/c1-8(22-13-6-12(19)20-7-21-13)16-23-11-5-4-10(18)14(17)15(11)24(16)9-2-3-9/h4-9H,2-3H2,1H3,(H3,19,20,21,22)/t8-/m0/s1
InChIKeyMNVLYHCJWHGJAH-QMMMGPOBSA-N
MW391.25 g/mol
LogP3.82
Rot. Bonds4

About 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine

4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 141346025) has the molecular formula C16H16BrFN6 and a molecular weight of 391.25 g/mol. Its IUPAC name is 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID141346025
Molecular FormulaC16H16BrFN6
Molecular Weight391.25 g/mol
Exact Mass390.06
IUPAC Name4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(N)ncn1)c1nc2ccc(F)c(Br)c2n1C1CC1
InChIInChI=1S/C16H16BrFN6/c1-8(22-13-6-12(19)20-7-21-13)16-23-11-5-4-10(18)14(17)15(11)24(16)9-2-3-9/h4-9H,2-3H2,1H3,(H3,19,20,21,22)/t8-/m0/s1
InChIKeyMNVLYHCJWHGJAH-QMMMGPOBSA-N
XLogP3.82
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine (CID 141346025) is 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine is C[C@H](Nc1cc(N)ncn1)c1nc2ccc(F)c(Br)c2n1C1CC1.
What is the InChIKey of 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is MNVLYHCJWHGJAH-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16BrFN6/c1-8(22-13-6-12(19)20-7-21-13)16-23-11-5-4-10(18)14(17)15(11)24(16)9-2-3-9/h4-9H,2-3H2,1H3,(H3,19,20,21,22)/t8-/m0/s1.
What are the key properties of 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine?
4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 391.25 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(7-bromo-1-cyclopropyl-6-fluorobenzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 141346025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).