4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde

C9H12ClN3O3 — CID 66368184

IUPAC4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N(CCO)CCO
InChIInChI=1S/C9H12ClN3O3/c10-8-7(5-16)9(12-6-11-8)13(1-3-14)2-4-15/h5-6,14-15H,1-4H2
InChIKeyUGOMRZMHYPAQQS-UHFFFAOYSA-N
MW245.67 g/mol
LogP-0.27
Rot. Bonds6

About 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde

4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde (PubChem CID 66368184) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde
PubChem CID66368184
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N(CCO)CCO
InChIInChI=1S/C9H12ClN3O3/c10-8-7(5-16)9(12-6-11-8)13(1-3-14)2-4-15/h5-6,14-15H,1-4H2
InChIKeyUGOMRZMHYPAQQS-UHFFFAOYSA-N
XLogP-0.27
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[2-hydroxyethyl(propyl)amino]pyrimidine-5-carbaldehyde
CID 66334833
4-chloro-6-(dipropylamino)pyrimidine-5-carbaldehyde
CID 66335905
4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde
CID 104552441
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
2-[bis(2-hydroxyethyl)amino]-4-iodopyridine-3-carbaldehyde
CID 167921006
4-chloro-6-[methyl(pentyl)amino]pyrimidine-5-carbaldehyde
CID 66334529
2-[(6-chloro-5-formylpyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 66334990
4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde
CID 66334837
4-[butyl(cyclopropyl)amino]-6-chloropyrimidine-5-carbaldehyde
CID 66334983
4-chloro-6-[3-(dimethylamino)propylamino]pyrimidine-5-carbaldehyde
CID 66366320
4-chloro-6-[1-methoxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde
CID 66336656
4-chloro-6-[methyl(pyridin-2-ylmethyl)amino]pyrimidine-5-carbaldehyde
CID 66335136

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde (CID 66368184) is 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1N(CCO)CCO.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is UGOMRZMHYPAQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c10-8-7(5-16)9(12-6-11-8)13(1-3-14)2-4-15/h5-6,14-15H,1-4H2.
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde?
4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 245.67 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 66368184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).