2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde

C15H16ClN5O — CID 102389138

IUPAC2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C15H16ClN5O/c16-13-12(9-22)14(20-15(17)19-13)18-10-3-5-11(6-4-10)21-7-1-2-8-21/h3-6,9H,1-2,7-8H2,(H3,17,18,19,20)
InChIKeyHZPOCZPSGPADGT-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.87
Rot. Bonds4

About 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde

2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde (PubChem CID 102389138) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde
PubChem CID102389138
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C15H16ClN5O/c16-13-12(9-22)14(20-15(17)19-13)18-10-3-5-11(6-4-10)21-7-1-2-8-21/h3-6,9H,1-2,7-8H2,(H3,17,18,19,20)
InChIKeyHZPOCZPSGPADGT-UHFFFAOYSA-N
XLogP2.87
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde (CID 102389138) is 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde is Nc1nc(Cl)c(C=O)c(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is HZPOCZPSGPADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c16-13-12(9-22)14(20-15(17)19-13)18-10-3-5-11(6-4-10)21-7-1-2-8-21/h3-6,9H,1-2,7-8H2,(H3,17,18,19,20).
What are the key properties of 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde?
2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 317.78 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 102389138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).