4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde

C13H19ClN4O — CID 106193990

IUPAC4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCN1CCCCCC1
InChIInChI=1S/C13H19ClN4O/c14-12-11(9-19)13(17-10-16-12)15-5-8-18-6-3-1-2-4-7-18/h9-10H,1-8H2,(H,15,16,17)
InChIKeyUKXHOPIPPVJIRS-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.23
Rot. Bonds5

About 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde

4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde (PubChem CID 106193990) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde
PubChem CID106193990
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCN1CCCCCC1
InChIInChI=1S/C13H19ClN4O/c14-12-11(9-19)13(17-10-16-12)15-5-8-18-6-3-1-2-4-7-18/h9-10H,1-8H2,(H,15,16,17)
InChIKeyUKXHOPIPPVJIRS-UHFFFAOYSA-N
XLogP2.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.23
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-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde
CID 66366326
3-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine
CID 62634309
4-chloro-6-(pentylamino)pyrimidine-5-carbaldehyde
CID 66368178
4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine
CID 89392806
4-chloro-6-[3-(dimethylamino)propylamino]pyrimidine-5-carbaldehyde
CID 66366320
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
CID 66366743
2-[(6-chloro-5-formylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide
CID 114175883
4-chloro-6-[[1-(dimethylamino)cyclobutyl]methylamino]pyrimidine-5-carbaldehyde
CID 105419815
5-bromo-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 66339705
N-[2-(azepan-1-yl)ethyl]-3-chloropyridin-2-amine
CID 61241551
3,5,6-trichloro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 102750717

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde (CID 106193990) is 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCN1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is UKXHOPIPPVJIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c14-12-11(9-19)13(17-10-16-12)15-5-8-18-6-3-1-2-4-7-18/h9-10H,1-8H2,(H,15,16,17).
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde?
4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 282.77 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 106193990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).