4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde

C12H17ClN4O — CID 66366326

IUPAC4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde
SMILESCC(CN1CCCC1)Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C12H17ClN4O/c1-9(6-17-4-2-3-5-17)16-12-10(7-18)11(13)14-8-15-12/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyGJYQGDVNAMTUTM-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.84
Rot. Bonds5

About 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde (PubChem CID 66366326) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde
PubChem CID66366326
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde
SMILESCC(CN1CCCC1)Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C12H17ClN4O/c1-9(6-17-4-2-3-5-17)16-12-10(7-18)11(13)14-8-15-12/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyGJYQGDVNAMTUTM-UHFFFAOYSA-N
XLogP1.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde (CID 66366326) is 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde is CC(CN1CCCC1)Nc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde?
The InChIKey is GJYQGDVNAMTUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-9(6-17-4-2-3-5-17)16-12-10(7-18)11(13)14-8-15-12/h7-9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde has a molecular weight of 268.75 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).