4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde

C9H9Cl2N3O — CID 53485882

IUPAC4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)nc(N2CCCC2)nc1Cl
InChIInChI=1S/C9H9Cl2N3O/c10-7-6(5-15)8(11)13-9(12-7)14-3-1-2-4-14/h5H,1-4H2
InChIKeyQPQPNBHOKOYKQT-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.20
Rot. Bonds2

About 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde

4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde (PubChem CID 53485882) has the molecular formula C9H9Cl2N3O and a molecular weight of 246.10 g/mol. Its IUPAC name is 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
PubChem CID53485882
Molecular FormulaC9H9Cl2N3O
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)nc(N2CCCC2)nc1Cl
InChIInChI=1S/C9H9Cl2N3O/c10-7-6(5-15)8(11)13-9(12-7)14-3-1-2-4-14/h5H,1-4H2
InChIKeyQPQPNBHOKOYKQT-UHFFFAOYSA-N
XLogP2.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4,6-dichloropyrimidine-5-carboxaldehyde
CID 265546
2-Amino-4-chloro-6-(piperidin-1-yl)pyrimidine-5-carbaldehyde
CID 1475161
4,6-Dichloro-5-pyrimidinecarbaldehyde
CID 819691
2,4,6-Trichloro-5-pyrimidinecarboxaldehyde
CID 10932746
2-Amino-4-chloro-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
CID 16227971
4,6-Dichloro-2-methylpyrimidine-5-carbaldehyde
CID 23035630
4,6-Dichloro-2-fluoropyrimidine-5-carbaldehyde
CID 88764492
2,4-Dichloro-6-fluoropyrimidine-5-carbaldehyde
CID 88766540
4-Chloro-6-(dimethylamino)pyrimidine-5-carbaldehyde
CID 3436703
4-Chloro-6-(piperidin-1-yl)pyrimidine-5-carbaldehyde
CID 12278269
2-Amino-4-chloro-6-(diethylamino)pyrimidine-5-carbaldehyde
CID 21770177
4-Chloro-2-methyl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 80732052

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
The IUPAC name of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde (CID 53485882) is 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde is O=Cc1c(Cl)nc(N2CCCC2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
The InChIKey is QPQPNBHOKOYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O/c10-7-6(5-15)8(11)13-9(12-7)14-3-1-2-4-14/h5H,1-4H2.
What are the key properties of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde?
4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde has a molecular weight of 246.10 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 53485882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).