1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C18H21ClN4O4 — CID 167776694

IUPAC1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C18H21ClN4O4/c19-14-11-13(1-2-15(14)24)12-21-7-9-22(10-8-21)17(26)4-6-23-5-3-16(25)20-18(23)27/h1-3,5,11,24H,4,6-10,12H2,(H,20,25,27)
InChIKeyHEHVNSLDLGYDPI-UHFFFAOYSA-N
MW392.84 g/mol
LogP0.63
Rot. Bonds5

About 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 167776694) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID167776694
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C18H21ClN4O4/c19-14-11-13(1-2-15(14)24)12-21-7-9-22(10-8-21)17(26)4-6-23-5-3-16(25)20-18(23)27/h1-3,5,11,24H,4,6-10,12H2,(H,20,25,27)
InChIKeyHEHVNSLDLGYDPI-UHFFFAOYSA-N
XLogP0.63
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90508680
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90506360
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
CID 108810761
1-[3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyridin-2-one
CID 70756905
1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 103041458
methyl 2-[4-[(3-chloro-4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]acetate
CID 84592690
1-[3-oxo-3-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]propyl]pyrimidine-2,4-dione
CID 86283997
1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70705203
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 167776694) is 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(Cc2ccc(O)c(Cl)c2)CC1.
What is the InChIKey of 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is HEHVNSLDLGYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c19-14-11-13(1-2-15(14)24)12-21-7-9-22(10-8-21)17(26)4-6-23-5-3-16(25)20-18(23)27/h1-3,5,11,24H,4,6-10,12H2,(H,20,25,27).
What are the key properties of 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 392.84 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 167776694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).