4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde

C14H18F2N4O2 — CID 162606808

IUPAC4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde
SMILESO=Cc1nc(NC2CCC(F)(F)CC2)cc(NC2COC2)n1
InChIInChI=1S/C14H18F2N4O2/c15-14(16)3-1-9(2-4-14)17-11-5-12(18-10-7-22-8-10)20-13(6-21)19-11/h5-6,9-10H,1-4,7-8H2,(H2,17,18,19,20)
InChIKeyHKGYTUDXURLAPA-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.09
Rot. Bonds5

About 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde

4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde (PubChem CID 162606808) has the molecular formula C14H18F2N4O2 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde
PubChem CID162606808
Molecular FormulaC14H18F2N4O2
Molecular Weight312.32 g/mol
Exact Mass312.14
IUPAC Name4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde
SMILESO=Cc1nc(NC2CCC(F)(F)CC2)cc(NC2COC2)n1
InChIInChI=1S/C14H18F2N4O2/c15-14(16)3-1-9(2-4-14)17-11-5-12(18-10-7-22-8-10)20-13(6-21)19-11/h5-6,9-10H,1-4,7-8H2,(H2,17,18,19,20)
InChIKeyHKGYTUDXURLAPA-UHFFFAOYSA-N
XLogP2.09
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde (CID 162606808) is 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde is O=Cc1nc(NC2CCC(F)(F)CC2)cc(NC2COC2)n1.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde?
The InChIKey is HKGYTUDXURLAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O2/c15-14(16)3-1-9(2-4-14)17-11-5-12(18-10-7-22-8-10)20-13(6-21)19-11/h5-6,9-10H,1-4,7-8H2,(H2,17,18,19,20).
What are the key properties of 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde?
4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde has a molecular weight of 312.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-ylamino)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 162606808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).