4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one

C9H11Cl2N3O2 — CID 19363567

IUPAC4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
SMILESNc1ccn(CCC(CO)=C(Cl)Cl)c(=O)n1
InChIInChI=1S/C9H11Cl2N3O2/c10-8(11)6(5-15)1-3-14-4-2-7(12)13-9(14)16/h2,4,15H,1,3,5H2,(H2,12,13,16)
InChIKeyPFRXSPBEDLUZRP-UHFFFAOYSA-N
MW264.11 g/mol
LogP0.90
Rot. Bonds4

About 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one

4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one (PubChem CID 19363567) has the molecular formula C9H11Cl2N3O2 and a molecular weight of 264.11 g/mol. Its IUPAC name is 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
PubChem CID19363567
Molecular FormulaC9H11Cl2N3O2
Molecular Weight264.11 g/mol
Exact Mass263.02
IUPAC Name4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
SMILESNc1ccn(CCC(CO)=C(Cl)Cl)c(=O)n1
InChIInChI=1S/C9H11Cl2N3O2/c10-8(11)6(5-15)1-3-14-4-2-7(12)13-9(14)16/h2,4,15H,1,3,5H2,(H2,12,13,16)
InChIKeyPFRXSPBEDLUZRP-UHFFFAOYSA-N
XLogP0.90
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]pyrimidin-2-one
CID 70453776
4-amino-1-[(2S)-2,4-dihydroxybutyl]pyrimidin-2-one
CID 102443241
(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
CID 101202248
(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid
CID 101005574
4-amino-1-(2,2-difluoro-4-hydroxybutyl)pyrimidin-2-one
CID 15659063
4-amino-1-(3-fluoro-2-hydroxypropyl)pyrimidin-2-one
CID 10419944
4-amino-1-[(2R,3R)-3-hydroxy-2-(hydroxymethyl)butyl]pyrimidin-2-one
CID 90410803
4-amino-1-(3-aminoprop-2-enyl)pyrimidin-2-one
CID 69107893
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxy-oxophosphanium
CID 90431923
4-amino-1-[(2-hydroxy-1,4,2-dioxaphosphinan-5-yl)methyl]pyrimidin-2-one
CID 170568219
4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one
CID 10640513
4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one
CID 123396740

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one (CID 19363567) is 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one is Nc1ccn(CCC(CO)=C(Cl)Cl)c(=O)n1.
What is the InChIKey of 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The InChIKey is PFRXSPBEDLUZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O2/c10-8(11)6(5-15)1-3-14-4-2-7(12)13-9(14)16/h2,4,15H,1,3,5H2,(H2,12,13,16).
What are the key properties of 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one has a molecular weight of 264.11 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4,4-dichloro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one is sourced from PubChem (CID 19363567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).