2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine

C9H13ClN2 — CID 123733809

IUPAC2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
SMILESC/C=C\C1=C(CC)CN=C(Cl)N1
InChIInChI=1S/C9H13ClN2/c1-3-5-8-7(4-2)6-11-9(10)12-8/h3,5H,4,6H2,1-2H3,(H,11,12)/b5-3-
InChIKeyITJFZCSRMMTBFS-HYXAFXHYSA-N
MW184.67 g/mol
LogP2.42
Rot. Bonds2

About 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine

2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine (PubChem CID 123733809) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
PubChem CID123733809
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
SMILESC/C=C\C1=C(CC)CN=C(Cl)N1
InChIInChI=1S/C9H13ClN2/c1-3-5-8-7(4-2)6-11-9(10)12-8/h3,5H,4,6H2,1-2H3,(H,11,12)/b5-3-
InChIKeyITJFZCSRMMTBFS-HYXAFXHYSA-N
XLogP2.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(4Z)-2-methylhexa-2,4-dien-3-yl]carbamimidoyl chloride
CID 88189430
5-[(Z)-but-1-enyl]-6-methyl-1,4-dihydropyrimidine
CID 89336052
5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine
CID 123303165
CID 123501736
CID 123501736
2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine
CID 142083489
N'-methyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]carbamimidoyl chloride
CID 144251355
(1E,3Z)-2-(2-chloro-1,4-dihydropyrimidin-6-yl)hexa-1,3-dien-1-amine
CID 156290688
2-chloro-5-methyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
CID 163856048
6-methyl-5-[(Z)-prop-1-enyl]-1,4-dihydropyrimidin-2-olate
CID 163920798
N'-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbamimidoyl chloride
CID 168899667
4,7-dihydro-1H-cyclohepta[d]pyrimidine
CID 142271075
2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
CID 158667281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine?
The IUPAC name of 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine (CID 123733809) is 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine is C/C=C\C1=C(CC)CN=C(Cl)N1.
What is the InChIKey of 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine?
The InChIKey is ITJFZCSRMMTBFS-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-3-5-8-7(4-2)6-11-9(10)12-8/h3,5H,4,6H2,1-2H3,(H,11,12)/b5-3-.
What are the key properties of 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine?
2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine has a molecular weight of 184.67 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 123733809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).