2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde

C16H15ClN4O4 — CID 156905884

IUPAC2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1Cl
InChIInChI=1S/C16H15ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7-9H,3-6H2,(H2,18,19,23,25)
InChIKeyNFHKRUBDBCXAOH-UHFFFAOYSA-N
MW362.77 g/mol
LogP0.49
Rot. Bonds3

About 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde

2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde (PubChem CID 156905884) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde
PubChem CID156905884
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1Cl
InChIInChI=1S/C16H15ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7-9H,3-6H2,(H2,18,19,23,25)
InChIKeyNFHKRUBDBCXAOH-UHFFFAOYSA-N
XLogP0.49
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 156905881
2-chloro-N-[4-(piperidin-1-ylcarbonyl)phenyl]benzamide
CID 887708
N-butyl-2-(5-chloro-2,4-dioxo-1-pentylquinazolin-3-yl)acetamide
CID 137634141
6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
CID 156905885
1-(3-Chlorophenyl)-3-[4-[4-morpholinyl(oxo)methyl]phenyl]urea
CID 650428
N-benzoyl-4-(3-chlorophenyl)-1-piperazinecarboxamide
CID 701191
N-(4-acetylphenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 1294876
1-(3-Chlorophenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1307814
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 4848300
N-(4-chlorobenzoyl)-4-(3-chlorophenyl)-1-piperazinecarboxamide
CID 6456877
[4-[4-(3-Chloro-4-methylphenyl)-2-phenylpiperazine-1-carbonyl]phenyl]urea
CID 86274246
4-amino-2-chloro-N-(2,6-dioxopiperidin-3-yl)benzamide
CID 65955448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde (CID 156905884) is 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
The InChIKey is NFHKRUBDBCXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7-9H,3-6H2,(H2,18,19,23,25).
What are the key properties of 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde?
2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde has a molecular weight of 362.77 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 156905884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).