(4S)-2,4-dichloro-1,4-dihydropyrimidine

C4H4Cl2N2 — CID 173404017

IUPAC(4S)-2,4-dichloro-1,4-dihydropyrimidine
SMILESClC1=N[C@@H](Cl)C=CN1
InChIInChI=1S/C4H4Cl2N2/c5-3-1-2-7-4(6)8-3/h1-3H,(H,7,8)/t3-/m1/s1
InChIKeyVMWFNTXZMBUGSI-GSVOUGTGSA-N
MW151.00 g/mol
LogP1.26
Rot. Bonds

About (4S)-2,4-dichloro-1,4-dihydropyrimidine

(4S)-2,4-dichloro-1,4-dihydropyrimidine (PubChem CID 173404017) has the molecular formula C4H4Cl2N2 and a molecular weight of 151.00 g/mol. Its IUPAC name is (4S)-2,4-dichloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name(4S)-2,4-dichloro-1,4-dihydropyrimidine
PubChem CID173404017
Molecular FormulaC4H4Cl2N2
Molecular Weight151.00 g/mol
Exact Mass149.98
IUPAC Name(4S)-2,4-dichloro-1,4-dihydropyrimidine
SMILESClC1=N[C@@H](Cl)C=CN1
InChIInChI=1S/C4H4Cl2N2/c5-3-1-2-7-4(6)8-3/h1-3H,(H,7,8)/t3-/m1/s1
InChIKeyVMWFNTXZMBUGSI-GSVOUGTGSA-N
XLogP1.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.00
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-dichloro-1,4-dihydropyrimidine?
The IUPAC name of (4S)-2,4-dichloro-1,4-dihydropyrimidine (CID 173404017) is (4S)-2,4-dichloro-1,4-dihydropyrimidine.
What is the SMILES notation for (4S)-2,4-dichloro-1,4-dihydropyrimidine?
The canonical SMILES for (4S)-2,4-dichloro-1,4-dihydropyrimidine is ClC1=N[C@@H](Cl)C=CN1.
What is the InChIKey of (4S)-2,4-dichloro-1,4-dihydropyrimidine?
The InChIKey is VMWFNTXZMBUGSI-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H4Cl2N2/c5-3-1-2-7-4(6)8-3/h1-3H,(H,7,8)/t3-/m1/s1.
What are the key properties of (4S)-2,4-dichloro-1,4-dihydropyrimidine?
(4S)-2,4-dichloro-1,4-dihydropyrimidine has a molecular weight of 151.00 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dichloro-1,4-dihydropyrimidine is sourced from PubChem (CID 173404017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).