2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline

C23H31FN6O3S — CID 130414057

IUPAC2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(/c1cc(OC2(C)CC2)c(F)cc1N)C1C=C(N2CCN(C3CCS(=O)(=O)C3)CC2)NC=N1
InChIInChI=1S/C23H31FN6O3S/c1-23(3-4-23)33-20-10-16(18(25)11-17(20)24)22(26)19-12-21(28-14-27-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15,19,26H,2-9,13,25H2,1H3,(H,27,28)/b26-22-
InChIKeyJNHHCJFUYZWSPU-ROMGYVFFSA-N
MW490.61 g/mol
LogP1.35
Rot. Bonds6

About 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline

2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 130414057) has the molecular formula C23H31FN6O3S and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
PubChem CID130414057
Molecular FormulaC23H31FN6O3S
Molecular Weight490.61 g/mol
Exact Mass490.22
IUPAC Name2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(/c1cc(OC2(C)CC2)c(F)cc1N)C1C=C(N2CCN(C3CCS(=O)(=O)C3)CC2)NC=N1
InChIInChI=1S/C23H31FN6O3S/c1-23(3-4-23)33-20-10-16(18(25)11-17(20)24)22(26)19-12-21(28-14-27-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15,19,26H,2-9,13,25H2,1H3,(H,27,28)/b26-22-
InChIKeyJNHHCJFUYZWSPU-ROMGYVFFSA-N
XLogP1.35
TPSA124.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-morpholin-4-yl-1,4-dihydropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 130372045
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862
2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline
CID 61058786
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 18230331
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 96546104
2-[4-(4-ethylpiperazin-1-yl)-1,4-dihydropyrimidine-6-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414126
3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 133383491
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 97236573

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline (CID 130414057) is 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(/c1cc(OC2(C)CC2)c(F)cc1N)C1C=C(N2CCN(C3CCS(=O)(=O)C3)CC2)NC=N1.
What is the InChIKey of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is JNHHCJFUYZWSPU-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H31FN6O3S/c1-23(3-4-23)33-20-10-16(18(25)11-17(20)24)22(26)19-12-21(28-14-27-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h10-12,14-15,19,26H,2-9,13,25H2,1H3,(H,27,28)/b26-22-.
What are the key properties of 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline?
2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 490.61 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1,4-dihydropyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 130414057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).