N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide

C20H21N7O — CID 135517579

IUPACN'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide
SMILESN/C(=N/O)c1nc(N2CCCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C20H21N7O/c21-17(25-28)18-22-19(26-13-7-8-14-26)24-20(23-18)27(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,28H,7-8,13-14H2,(H2,21,25)
InChIKeyDFIBKKCZVMHTRL-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.04
Rot. Bonds5

About N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide

N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide (PubChem CID 135517579) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide
PubChem CID135517579
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide
SMILESN/C(=N/O)c1nc(N2CCCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C20H21N7O/c21-17(25-28)18-22-19(26-13-7-8-14-26)24-20(23-18)27(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,28H,7-8,13-14H2,(H2,21,25)
InChIKeyDFIBKKCZVMHTRL-UHFFFAOYSA-N
XLogP3.04
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Amino-6-(diphenylamino)-1,3,5-triazine-2-carbonitrile
CID 712283
4-(Diphenylamino)-6-(pyrrolidin-1-yl)-1,3,5-triazine-2-carbonitrile
CID 714958
4,6-Bis[ethyl(phenyl)amino]-1,3,5-triazine-2-carbonitrile
CID 1505285
[1,3,5]Triazine-2,4-diamine, N,N-diphenyl-6-(piperidin-1-yl)-
CID 712288
6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-phenyl-1,3,5-triazine-2,4-diamine
CID 667006
N~2~,N~2~-diethyl-N~4~,N~4~-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 712290
N~2~,N~2~-dimethyl-N~4~,N~4~-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 712291
4-Amino-6-[ethyl(phenyl)amino]-1,3,5-triazine-2-carbonitrile
CID 5302618
s-Triazine, 2-amino-4-((4-phenyl-1-piperazinyl)methyl)-6-piperidino-
CID 210897
6-Azepan-1-ylmethyl-N-phenyl-[1,3,5]triazine-2,4-diamine
CID 900594
4-(Cyclohexylamino)-6-(phenylamino)-1,3,5-triazine-2-carbonitrile
CID 44459964
1,3,5-Triazin-2-amine, 4-methoxy-6-(3-(4-phenyl-1-piperazinyl)propyl)-
CID 199950

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide?
The IUPAC name of N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide (CID 135517579) is N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide is N/C(=N/O)c1nc(N2CCCC2)nc(N(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide?
The InChIKey is DFIBKKCZVMHTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c21-17(25-28)18-22-19(26-13-7-8-14-26)24-20(23-18)27(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,28H,7-8,13-14H2,(H2,21,25).
What are the key properties of N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide?
N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide has a molecular weight of 375.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(N-phenylanilino)-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide is sourced from PubChem (CID 135517579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).