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

C13H16ClN3O — CID 80725370

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2CC3CCC2C3)n1
InChIInChI=1S/C13H16ClN3O/c1-7-15-12(14)10(6-18)13(16-7)17-11-5-8-2-3-9(11)4-8/h6,8-9,11H,2-5H2,1H3,(H,15,16,17)
InChIKeyZYAZNWYHVXATHT-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.85
Rot. Bonds3

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

4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80725370) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID80725370
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2CC3CCC2C3)n1
InChIInChI=1S/C13H16ClN3O/c1-7-15-12(14)10(6-18)13(16-7)17-11-5-8-2-3-9(11)4-8/h6,8-9,11H,2-5H2,1H3,(H,15,16,17)
InChIKeyZYAZNWYHVXATHT-UHFFFAOYSA-N
XLogP2.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.85
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-chloropyrimidine-5-carbaldehyde
CID 66369017
4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731884
N-(2-bicyclo[2.2.1]heptanyl)-3,5,6-trichloropyridin-2-amine
CID 102751237
4-chloro-6-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80726296
4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114098545
4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 80732605
N-(2-bicyclo[2.2.1]heptanyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 79075583
4-N-(2-bicyclo[2.2.1]heptanyl)-2-cyclopropyl-5-methylpyrimidine-4,6-diamine
CID 80984656
4-(2-bicyclo[2.2.1]heptanylamino)-5-chloro-1H-pyrimidin-6-one
CID 136975932
4-chloro-2-methyl-6-[(1-propan-2-ylcyclopropyl)methylamino]pyrimidine-5-carbaldehyde
CID 114114412
4-chloro-6-[[1-(hydroxymethyl)cyclohexyl]amino]-2-methylpyrimidine-5-carbaldehyde
CID 80733092
4-chloro-2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114186752

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (CID 80725370) is 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NC2CC3CCC2C3)n1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is ZYAZNWYHVXATHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-7-15-12(14)10(6-18)13(16-7)17-11-5-8-2-3-9(11)4-8/h6,8-9,11H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
4-(2-bicyclo[2.2.1]heptanylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 265.74 g/mol, XLogP of 2.85, 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-chloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).