4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine

C32H41N5OS — CID 163246693

IUPAC4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine
SMILESC1CCN(CC2C3(CC3)C23CC3)CC1.CNc1cccc(SNc2nc(-c3c(C)cccc3C)cc(=O)[nH]2)c1
InChIInChI=1S/C19H20N4OS.C13H21N/c1-12-6-4-7-13(2)18(12)16-11-17(24)22-19(21-16)23-25-15-9-5-8-14(10-15)20-3;1-2-8-14(9-3-1)10-11-12(4-5-12)13(11)6-7-13/h4-11,20H,1-3H3,(H2,21,22,23,24);11H,1-10H2
InChIKeyIBGRLUXDAINMHS-UHFFFAOYSA-N
MW543.78 g/mol
LogP6.88
Rot. Bonds7

About 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine

4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine (PubChem CID 163246693) has the molecular formula C32H41N5OS and a molecular weight of 543.78 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine
PubChem CID163246693
Molecular FormulaC32H41N5OS
Molecular Weight543.78 g/mol
Exact Mass543.30
IUPAC Name4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine
SMILESC1CCN(CC2C3(CC3)C23CC3)CC1.CNc1cccc(SNc2nc(-c3c(C)cccc3C)cc(=O)[nH]2)c1
InChIInChI=1S/C19H20N4OS.C13H21N/c1-12-6-4-7-13(2)18(12)16-11-17(24)22-19(21-16)23-25-15-9-5-8-14(10-15)20-3;1-2-8-14(9-3-1)10-11-12(4-5-12)13(11)6-7-13/h4-11,20H,1-3H3,(H2,21,22,23,24);11H,1-10H2
InChIKeyIBGRLUXDAINMHS-UHFFFAOYSA-N
XLogP6.88
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine (CID 163246693) is 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine is C1CCN(CC2C3(CC3)C23CC3)CC1.CNc1cccc(SNc2nc(-c3c(C)cccc3C)cc(=O)[nH]2)c1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine?
The InChIKey is IBGRLUXDAINMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS.C13H21N/c1-12-6-4-7-13(2)18(12)16-11-17(24)22-19(21-16)23-25-15-9-5-8-14(10-15)20-3;1-2-8-14(9-3-1)10-11-12(4-5-12)13(11)6-7-13/h4-11,20H,1-3H3,(H2,21,22,23,24);11H,1-10H2.
What are the key properties of 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine?
4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine has a molecular weight of 543.78 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one;1-(dispiro[2.0.24.13]heptan-7-ylmethyl)piperidine is sourced from PubChem (CID 163246693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).