4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one

C14H21ClN2O2 — CID 136983423

IUPAC4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(CCl)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C14H21ClN2O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-11(10-15)9-12(18)17-13/h9H,2-8,10H2,1H3,(H,16,17,18)
InChIKeyJNMFQADRCVGQIW-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.09
Rot. Bonds4

About 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one

4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one (PubChem CID 136983423) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
PubChem CID136983423
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(CCl)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C14H21ClN2O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-11(10-15)9-12(18)17-13/h9H,2-8,10H2,1H3,(H,16,17,18)
InChIKeyJNMFQADRCVGQIW-UHFFFAOYSA-N
XLogP3.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxycycloheptyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963832
5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205215
2-(1-ethoxycycloheptyl)-4-hydroxy-1H-pyrimidin-6-one
CID 116745103
4-(chloromethyl)-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 136288569
4-(chloromethyl)-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 136773848
4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 136960386
2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
CID 136963554
2-(1-ethoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
CID 136963562
2-(1-ethoxycyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963563
2-(1-methoxycycloheptyl)-4-propyl-1H-pyrimidin-6-one
CID 136963569
2-(1-ethoxycycloheptyl)-4-propyl-1H-pyrimidin-6-one
CID 136963577
4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 136963588

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one (CID 136983423) is 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one is CCOC1(c2nc(CCl)cc(=O)[nH]2)CCCCCC1.
What is the InChIKey of 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The InChIKey is JNMFQADRCVGQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-11(10-15)9-12(18)17-13/h9H,2-8,10H2,1H3,(H,16,17,18).
What are the key properties of 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one has a molecular weight of 284.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136983423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).