3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde

C9H11ClN4O — CID 175109360

IUPAC3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C9H11ClN4O/c10-7-3-11-9(12-4-7)13-8-1-2-14(5-8)6-15/h3-4,6,8H,1-2,5H2,(H,11,12,13)
InChIKeyFHGXTMZLOQRLHU-UHFFFAOYSA-N
MW226.67 g/mol
LogP0.77
Rot. Bonds3

About 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde

3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde (PubChem CID 175109360) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
PubChem CID175109360
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C9H11ClN4O/c10-7-3-11-9(12-4-7)13-8-1-2-14(5-8)6-15/h3-4,6,8H,1-2,5H2,(H,11,12,13)
InChIKeyFHGXTMZLOQRLHU-UHFFFAOYSA-N
XLogP0.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
CID 175112617
3-(pyridin-2-ylamino)pyrrolidine-1-carbaldehyde
CID 151863774
1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 75379024
2-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile
CID 79556884
5-chloro-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 122557818
3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one
CID 129473564
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
CID 153314230
[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167941064
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
5-chloro-N-(3,5-dimethylcyclohexyl)pyrimidin-2-amine
CID 79557581
4-N-tert-butyl-1-N-(5-chloropyrimidin-2-yl)cyclohexane-1,4-diamine
CID 155222929
[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-(2,3-dihydro-1H-indol-6-yl)methanone
CID 153162079

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde (CID 175109360) is 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde is O=CN1CCC(Nc2ncc(Cl)cn2)C1.
What is the InChIKey of 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde?
The InChIKey is FHGXTMZLOQRLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c10-7-3-11-9(12-4-7)13-8-1-2-14(5-8)6-15/h3-4,6,8H,1-2,5H2,(H,11,12,13).
What are the key properties of 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde?
3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde has a molecular weight of 226.67 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175109360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).