4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one

C9H15ClN4O2 — CID 136730545

IUPAC4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCOCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H15ClN4O2/c10-7-8(13-6-14-9(7)15)12-3-1-4-16-5-2-11/h6H,1-5,11H2,(H2,12,13,14,15)
InChIKeyPQSHFAXIBIIOMI-UHFFFAOYSA-N
MW246.70 g/mol
LogP0.20
Rot. Bonds7

About 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one

4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136730545) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136730545
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Name4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCOCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H15ClN4O2/c10-7-8(13-6-14-9(7)15)12-3-1-4-16-5-2-11/h6H,1-5,11H2,(H2,12,13,14,15)
InChIKeyPQSHFAXIBIIOMI-UHFFFAOYSA-N
XLogP0.20
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896832
5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975764
5-chloro-4-(morpholin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136706921
5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730519
5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730529
4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730539
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540
4-[3-(2-aminoethoxy)propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136730543
5-chloro-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764969
5-chloro-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764978
5-chloro-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764986
5-chloro-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764996

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one (CID 136730545) is 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one is NCCOCCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is PQSHFAXIBIIOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O2/c10-7-8(13-6-14-9(7)15)12-3-1-4-16-5-2-11/h6H,1-5,11H2,(H2,12,13,14,15).
What are the key properties of 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one?
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 246.70 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136730545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).