1-chloro-5,6-dihydro-4H-pyrimidine

C4H7ClN2 — CID 139950767

IUPAC1-chloro-5,6-dihydro-4H-pyrimidine
SMILESClN1C=NCCC1
InChIInChI=1S/C4H7ClN2/c5-7-3-1-2-6-4-7/h4H,1-3H2
InChIKeyTWUIELPSYPOHGS-UHFFFAOYSA-N
MW118.57 g/mol
LogP0.87
Rot. Bonds

About 1-chloro-5,6-dihydro-4H-pyrimidine

1-chloro-5,6-dihydro-4H-pyrimidine (PubChem CID 139950767) has the molecular formula C4H7ClN2 and a molecular weight of 118.57 g/mol. Its IUPAC name is 1-chloro-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name1-chloro-5,6-dihydro-4H-pyrimidine
PubChem CID139950767
Molecular FormulaC4H7ClN2
Molecular Weight118.57 g/mol
Exact Mass118.03
IUPAC Name1-chloro-5,6-dihydro-4H-pyrimidine
SMILESClN1C=NCCC1
InChIInChI=1S/C4H7ClN2/c5-7-3-1-2-6-4-7/h4H,1-3H2
InChIKeyTWUIELPSYPOHGS-UHFFFAOYSA-N
XLogP0.87
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.57
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 1-chloro-5,6-dihydro-4H-pyrimidine (CID 139950767) is 1-chloro-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 1-chloro-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 1-chloro-5,6-dihydro-4H-pyrimidine is ClN1C=NCCC1.
What is the InChIKey of 1-chloro-5,6-dihydro-4H-pyrimidine?
The InChIKey is TWUIELPSYPOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2/c5-7-3-1-2-6-4-7/h4H,1-3H2.
What are the key properties of 1-chloro-5,6-dihydro-4H-pyrimidine?
1-chloro-5,6-dihydro-4H-pyrimidine has a molecular weight of 118.57 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 139950767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).