4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one

C10H14ClN3O2 — CID 136690723

IUPAC4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O2/c1-2-3-5-16-6-4-12-9-8(11)10(15)14-7-13-9/h2,7H,1,3-6H2,(H2,12,13,14,15)
InChIKeyJSBGBWNOTYKSAS-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.43
Rot. Bonds7

About 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one

4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136690723) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one
PubChem CID136690723
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O2/c1-2-3-5-16-6-4-12-9-8(11)10(15)14-7-13-9/h2,7H,1,3-6H2,(H2,12,13,14,15)
InChIKeyJSBGBWNOTYKSAS-UHFFFAOYSA-N
XLogP1.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]-1H-pyrimidin-6-one
CID 136678163
4-(2-but-3-enoxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136690725
4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one
CID 136690727
5-bromo-4-(2-but-3-enoxyethylamino)-1H-pyrimidin-6-one
CID 136690728
5-chloro-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 136973495
5-chloro-4-(2-ethoxyethylamino)-1H-pyrimidin-6-one
CID 136974082
4-(2-butoxyethylamino)-5-chloro-1H-pyrimidin-6-one
CID 136974563
5-chloro-4-(1-ethoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136975107
5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975118
5-chloro-4-(2-propan-2-yloxyethylamino)-1H-pyrimidin-6-one
CID 136976934
4-(but-3-enylamino)-5-chloro-1H-pyrimidin-6-one
CID 136977007
4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one
CID 137008352

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one (CID 136690723) is 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one is C=CCCOCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is JSBGBWNOTYKSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-2-3-5-16-6-4-12-9-8(11)10(15)14-7-13-9/h2,7H,1,3-6H2,(H2,12,13,14,15).
What are the key properties of 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one?
4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 243.69 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136690723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).