6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one

C18H17N5O5 — CID 34820535

IUPAC6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one
SMILESCc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17N5O5/c1-11-14(15-16(24)19-10-20-17(15)28-11)18(25)22-8-6-21(7-9-22)12-2-4-13(5-3-12)23(26)27/h2-5,10H,6-9H2,1H3,(H,19,20,24)
InChIKeyXUGYONANSHVBIQ-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.70
Rot. Bonds3

About 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one

6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one (PubChem CID 34820535) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one
PubChem CID34820535
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one
SMILESCc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17N5O5/c1-11-14(15-16(24)19-10-20-17(15)28-11)18(25)22-8-6-21(7-9-22)12-2-4-13(5-3-12)23(26)27/h2-5,10H,6-9H2,1H3,(H,19,20,24)
InChIKeyXUGYONANSHVBIQ-UHFFFAOYSA-N
XLogP1.70
TPSA125.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one
CID 55552011
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3341324
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273169
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,6-dimethylpyran-2-one
CID 950132
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one (CID 34820535) is 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one is Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one?
The InChIKey is XUGYONANSHVBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-11-14(15-16(24)19-10-20-17(15)28-11)18(25)22-8-6-21(7-9-22)12-2-4-13(5-3-12)23(26)27/h2-5,10H,6-9H2,1H3,(H,19,20,24).
What are the key properties of 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one?
6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one has a molecular weight of 383.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 34820535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).