4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde

C10H12ClN3O2 — CID 66366543

IUPAC4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CCCOC1
InChIInChI=1S/C10H12ClN3O2/c11-9-8(4-15)10(13-6-12-9)14-7-2-1-3-16-5-7/h4,6-7H,1-3,5H2,(H,12,13,14)
InChIKeyIBKDYYVUAKRNHW-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.53
Rot. Bonds3

About 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde (PubChem CID 66366543) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde
PubChem CID66366543
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CCCOC1
InChIInChI=1S/C10H12ClN3O2/c11-9-8(4-15)10(13-6-12-9)14-7-2-1-3-16-5-7/h4,6-7H,1-3,5H2,(H,12,13,14)
InChIKeyIBKDYYVUAKRNHW-UHFFFAOYSA-N
XLogP1.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(oxolan-3-ylamino)pyrimidine-5-carbaldehyde
CID 80714100
4-chloro-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde
CID 66367770
4-chloro-6-[(6-oxopiperidin-3-yl)amino]pyrimidine-5-carbaldehyde
CID 66366545
4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde
CID 66369213
4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde
CID 114179129
4-chloro-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyrimidine-5-carbaldehyde
CID 79350606
4-chloro-6-(oxan-2-ylmethylamino)pyrimidine-5-carbaldehyde
CID 66366535
2,5-dichloro-N-(oxan-3-yl)pyrimidin-4-amine
CID 79633134
6-ethoxy-5-methyl-N-(oxan-3-yl)pyrimidin-4-amine
CID 66325436
5-chloro-3-fluoro-N-(oxan-3-yl)pyridin-2-amine
CID 79727736
3-N-[(3S)-oxan-3-yl]pyrazine-2,3-diamine
CID 130627526
N-(2-bromo-3-chlorophenyl)oxan-3-amine
CID 103478147

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde (CID 66366543) is 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NC1CCCOC1.
What is the InChIKey of 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde?
The InChIKey is IBKDYYVUAKRNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c11-9-8(4-15)10(13-6-12-9)14-7-2-1-3-16-5-7/h4,6-7H,1-3,5H2,(H,12,13,14).
What are the key properties of 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde has a molecular weight of 241.68 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).