4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde

C13H19ClN4O — CID 66366537

IUPAC4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
SMILESCC(C)N1CCC(CNc2ncnc(Cl)c2C=O)C1
InChIInChI=1S/C13H19ClN4O/c1-9(2)18-4-3-10(6-18)5-15-13-11(7-19)12(14)16-8-17-13/h7-10H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyWIAQTSNELBPMCS-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.08
Rot. Bonds5

About 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde (PubChem CID 66366537) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
PubChem CID66366537
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
SMILESCC(C)N1CCC(CNc2ncnc(Cl)c2C=O)C1
InChIInChI=1S/C13H19ClN4O/c1-9(2)18-4-3-10(6-18)5-15-13-11(7-19)12(14)16-8-17-13/h7-10H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyWIAQTSNELBPMCS-UHFFFAOYSA-N
XLogP2.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 80732605
6-hydrazinyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
CID 80908827
4-chloro-6-[(4-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66366550
4-chloro-6-(oxan-2-ylmethylamino)pyrimidine-5-carbaldehyde
CID 66366535
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
CID 61253592
2-N,5-dimethyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80816729
4-chloro-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde
CID 66367770
4-chloro-6-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde
CID 66366326
2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321359
methyl 2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-3-carboxylate
CID 62000295
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 61209300
6-chloro-4-N-methyl-2-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 80816997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde (CID 66366537) is 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde is CC(C)N1CCC(CNc2ncnc(Cl)c2C=O)C1.
What is the InChIKey of 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is WIAQTSNELBPMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-9(2)18-4-3-10(6-18)5-15-13-11(7-19)12(14)16-8-17-13/h7-10H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 282.77 g/mol, XLogP of 2.08, 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-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).