[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C24H25N5O3S — CID 83286321

IUPAC[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1nc(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O3S/c1-16-20(15-17-4-8-19(9-5-17)29(31)32)23(26-22(25-16)18-6-7-18)27-10-12-28(13-11-27)24(30)21-3-2-14-33-21/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3
InChIKeyDVQDQLGQOSIOMV-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.19
Rot. Bonds6

About [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 83286321) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID83286321
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1nc(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O3S/c1-16-20(15-17-4-8-19(9-5-17)29(31)32)23(26-22(25-16)18-6-7-18)27-10-12-28(13-11-27)24(30)21-3-2-14-33-21/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3
InChIKeyDVQDQLGQOSIOMV-UHFFFAOYSA-N
XLogP4.19
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl-[4-[2-cyclopropyl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287672
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 91633074
[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 91633125
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
1-[4-[2-cyclopropyl-5-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83286569
1-[4-[2-cyclopropyl-5-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 83286574
(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802089
[4-[6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671572
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799479
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3574687

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 83286321) is [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1nc(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is DVQDQLGQOSIOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16-20(15-17-4-8-19(9-5-17)29(31)32)23(26-22(25-16)18-6-7-18)27-10-12-28(13-11-27)24(30)21-3-2-14-33-21/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3.
What are the key properties of [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 463.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 83286321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).