2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile

C11H6ClF2N5 — CID 169396291

IUPAC2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1c(Cl)ccc(F)c1F
InChIInChI=1S/C11H6ClF2N5/c12-5-1-2-6(13)8(14)7(5)9-4(3-15)10(16)19-11(17)18-9/h1-2H,(H4,16,17,18,19)
InChIKeyIIMGESKXKYZUAO-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.11
Rot. Bonds1

About 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile (PubChem CID 169396291) has the molecular formula C11H6ClF2N5 and a molecular weight of 281.65 g/mol. Its IUPAC name is 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
PubChem CID169396291
Molecular FormulaC11H6ClF2N5
Molecular Weight281.65 g/mol
Exact Mass281.03
IUPAC Name2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1c(Cl)ccc(F)c1F
InChIInChI=1S/C11H6ClF2N5/c12-5-1-2-6(13)8(14)7(5)9-4(3-15)10(16)19-11(17)18-9/h1-2H,(H4,16,17,18,19)
InChIKeyIIMGESKXKYZUAO-UHFFFAOYSA-N
XLogP2.11
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile (CID 169396291) is 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1c(Cl)ccc(F)c1F.
What is the InChIKey of 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile?
The InChIKey is IIMGESKXKYZUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2N5/c12-5-1-2-6(13)8(14)7(5)9-4(3-15)10(16)19-11(17)18-9/h1-2H,(H4,16,17,18,19).
What are the key properties of 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile has a molecular weight of 281.65 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).