4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde

C12H14ClN3O — CID 66369017

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CC2CCC1C2
InChIInChI=1S/C12H14ClN3O/c13-11-9(5-17)12(15-6-14-11)16-10-4-7-1-2-8(10)3-7/h5-8,10H,1-4H2,(H,14,15,16)
InChIKeyPJLCDXKLGKCURL-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.54
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde

4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde (PubChem CID 66369017) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde
PubChem CID66369017
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CC2CCC1C2
InChIInChI=1S/C12H14ClN3O/c13-11-9(5-17)12(15-6-14-11)16-10-4-7-1-2-8(10)3-7/h5-8,10H,1-4H2,(H,14,15,16)
InChIKeyPJLCDXKLGKCURL-UHFFFAOYSA-N
XLogP2.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.54
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

4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80725370
4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde
CID 66369213
4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde
CID 80714100
4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde
CID 66366543
N-(2-bicyclo[2.2.1]heptanyl)-5-bromopyrimidin-4-amine
CID 66340376
4-chloro-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde
CID 66367770
4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde
CID 79350606
N-(2-bicyclo[2.2.1]heptanyl)-3,5,6-trichloropyridin-2-amine
CID 102751237
4-chloro-6-[(6-oxopiperidin-3-yl)amino]pyrimidine-5-carbaldehyde
CID 66366545
4-(2-bicyclo[2.2.1]heptanylamino)-5-chloro-1H-pyrimidin-6-one
CID 136975932
N-(2-bicyclo[2.2.1]heptanyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 79075583
4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 66366537

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde (CID 66369017) is 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is PJLCDXKLGKCURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-11-9(5-17)12(15-6-14-11)16-10-4-7-1-2-8(10)3-7/h5-8,10H,1-4H2,(H,14,15,16).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde?
4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 251.72 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 66369017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).