4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde

C12H16ClN3O — CID 66334983

IUPAC4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde
SMILESCCCCN(c1ncnc(Cl)c1C=O)C1CC1
InChIInChI=1S/C12H16ClN3O/c1-2-3-6-16(9-4-5-9)12-10(7-17)11(13)14-8-15-12/h7-9H,2-6H2,1H3
InChIKeyYBVDAWOYOOWYNX-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.71
Rot. Bonds6

About 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde

4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde (PubChem CID 66334983) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde
PubChem CID66334983
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde
SMILESCCCCN(c1ncnc(Cl)c1C=O)C1CC1
InChIInChI=1S/C12H16ClN3O/c1-2-3-6-16(9-4-5-9)12-10(7-17)11(13)14-8-15-12/h7-9H,2-6H2,1H3
InChIKeyYBVDAWOYOOWYNX-UHFFFAOYSA-N
XLogP2.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde (CID 66334983) is 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde is CCCCN(c1ncnc(Cl)c1C=O)C1CC1.
What is the InChIKey of 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is YBVDAWOYOOWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-2-3-6-16(9-4-5-9)12-10(7-17)11(13)14-8-15-12/h7-9H,2-6H2,1H3.
What are the key properties of 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde?
4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 66334983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).