4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde

C12H16ClN3O — CID 79350606

IUPAC4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde
SMILESCC1(C)C(Nc2ncnc(Cl)c2C=O)C1(C)C
InChIInChI=1S/C12H16ClN3O/c1-11(2)10(12(11,3)4)16-9-7(5-17)8(13)14-6-15-9/h5-6,10H,1-4H3,(H,14,15,16)
InChIKeyNAAYOAIBTWZYCX-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.79
Rot. Bonds3

About 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 79350606) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde
PubChem CID79350606
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde
SMILESCC1(C)C(Nc2ncnc(Cl)c2C=O)C1(C)C
InChIInChI=1S/C12H16ClN3O/c1-11(2)10(12(11,3)4)16-9-7(5-17)8(13)14-6-15-9/h5-6,10H,1-4H3,(H,14,15,16)
InChIKeyNAAYOAIBTWZYCX-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde (CID 79350606) is 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde is CC1(C)C(Nc2ncnc(Cl)c2C=O)C1(C)C.
What is the InChIKey of 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is NAAYOAIBTWZYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-11(2)10(12(11,3)4)16-9-7(5-17)8(13)14-6-15-9/h5-6,10H,1-4H3,(H,14,15,16).
What are the key properties of 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 79350606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).