4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde

C12H16ClN3O2 — CID 114179129

IUPAC4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CCCCC1CO
InChIInChI=1S/C12H16ClN3O2/c13-11-9(6-18)12(15-7-14-11)16-10-4-2-1-3-8(10)5-17/h6-8,10,17H,1-5H2,(H,14,15,16)
InChIKeyXBIPMPOJMVVVJW-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.91
Rot. Bonds4

About 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde

4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde (PubChem CID 114179129) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde
PubChem CID114179129
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NC1CCCCC1CO
InChIInChI=1S/C12H16ClN3O2/c13-11-9(6-18)12(15-7-14-11)16-10-4-2-1-3-8(10)5-17/h6-8,10,17H,1-5H2,(H,14,15,16)
InChIKeyXBIPMPOJMVVVJW-UHFFFAOYSA-N
XLogP1.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[(2-methylcycloheptyl)amino]pyrimidine-5-carbaldehyde
CID 66369213
[2-[(6-chloro-5-ethylpyrimidin-4-yl)amino]cyclohexyl]methanol
CID 106364141
4-(2-bicyclo[2.2.1]heptanylamino)-6-chloropyrimidine-5-carbaldehyde
CID 66369017
[2-[(6-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]methanol
CID 114179877
[2-[(3,5,6-trichloro-2-pyridinyl)amino]cyclohexyl]methanol
CID 106364152
[2-[[6-(ethylamino)-5-propylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 106368118
4-chloro-6-(oxan-3-ylamino)pyrimidine-5-carbaldehyde
CID 66366543
4-chloro-6-(oxan-2-ylmethylamino)pyrimidine-5-carbaldehyde
CID 66366535
[2-[(5-iodopyrimidin-4-yl)amino]cyclopentyl]methanol
CID 106361969
[2-[(6-methoxy-5-methylpyrimidin-4-yl)amino]cyclopentyl]methanol
CID 114178800
[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohexyl]methanol
CID 113344395
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde (CID 114179129) is 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NC1CCCCC1CO.
What is the InChIKey of 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde?
The InChIKey is XBIPMPOJMVVVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-9(6-18)12(15-7-14-11)16-10-4-2-1-3-8(10)5-17/h6-8,10,17H,1-5H2,(H,14,15,16).
What are the key properties of 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde has a molecular weight of 269.73 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[2-(hydroxymethyl)cyclohexyl]amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114179129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).