5-chloro-1,4-dihydropyrimidine-2-carbonitrile

C5H4ClN3 — CID 89001522

IUPAC5-chloro-1,4-dihydropyrimidine-2-carbonitrile
SMILESN#CC1=NCC(Cl)=CN1
InChIInChI=1S/C5H4ClN3/c6-4-2-8-5(1-7)9-3-4/h2H,3H2,(H,8,9)
InChIKeyNREXRQDWXDPHNM-UHFFFAOYSA-N
MW141.56 g/mol
LogP0.59
Rot. Bonds

About 5-chloro-1,4-dihydropyrimidine-2-carbonitrile

5-chloro-1,4-dihydropyrimidine-2-carbonitrile (PubChem CID 89001522) has the molecular formula C5H4ClN3 and a molecular weight of 141.56 g/mol. Its IUPAC name is 5-chloro-1,4-dihydropyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-1,4-dihydropyrimidine-2-carbonitrile
PubChem CID89001522
Molecular FormulaC5H4ClN3
Molecular Weight141.56 g/mol
Exact Mass141.01
IUPAC Name5-chloro-1,4-dihydropyrimidine-2-carbonitrile
SMILESN#CC1=NCC(Cl)=CN1
InChIInChI=1S/C5H4ClN3/c6-4-2-8-5(1-7)9-3-4/h2H,3H2,(H,8,9)
InChIKeyNREXRQDWXDPHNM-UHFFFAOYSA-N
XLogP0.59
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,4-dihydropyrimidine-2-carbonitrile?
The IUPAC name of 5-chloro-1,4-dihydropyrimidine-2-carbonitrile (CID 89001522) is 5-chloro-1,4-dihydropyrimidine-2-carbonitrile.
What is the SMILES notation for 5-chloro-1,4-dihydropyrimidine-2-carbonitrile?
The canonical SMILES for 5-chloro-1,4-dihydropyrimidine-2-carbonitrile is N#CC1=NCC(Cl)=CN1.
What is the InChIKey of 5-chloro-1,4-dihydropyrimidine-2-carbonitrile?
The InChIKey is NREXRQDWXDPHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3/c6-4-2-8-5(1-7)9-3-4/h2H,3H2,(H,8,9).
What are the key properties of 5-chloro-1,4-dihydropyrimidine-2-carbonitrile?
5-chloro-1,4-dihydropyrimidine-2-carbonitrile has a molecular weight of 141.56 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,4-dihydropyrimidine-2-carbonitrile is sourced from PubChem (CID 89001522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).