4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine

C18H23N5O2S — CID 40882052

IUPAC4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N/Nc1nc(C)cc(C)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H23N5O2S/c1-13-12-14(2)20-18(19-13)22-21-15(3)16-6-8-17(9-7-16)26(24,25)23-10-4-5-11-23/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20,22)/b21-15-
InChIKeyBCFOYTIGISXMBC-QNGOZBTKSA-N
MW373.48 g/mol
LogP2.71
Rot. Bonds5

About 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine

4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine (PubChem CID 40882052) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
PubChem CID40882052
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N/Nc1nc(C)cc(C)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H23N5O2S/c1-13-12-14(2)20-18(19-13)22-21-15(3)16-6-8-17(9-7-16)26(24,25)23-10-4-5-11-23/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20,22)/b21-15-
InChIKeyBCFOYTIGISXMBC-QNGOZBTKSA-N
XLogP2.71
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-3-[(2Z)-2-[1-(4-piperidin-1-ylsulfonylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135785050
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 108807916
4-methoxy-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]benzamide
CID 9359416
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736256
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline
CID 9069268
N-[1-(4-cyclohexylphenyl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 4318963
2-cyano-N-[1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]acetamide
CID 75601364
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108800741
N'-(4,6-dimethylpyrimidin-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 26120234
N-[1-(4-fluorophenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3295556
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135775289

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine (CID 40882052) is 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine is C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
The InChIKey is BCFOYTIGISXMBC-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-13-12-14(2)20-18(19-13)22-21-15(3)16-6-8-17(9-7-16)26(24,25)23-10-4-5-11-23/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20,22)/b21-15-.
What are the key properties of 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine has a molecular weight of 373.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 40882052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).