4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol

C21H23N7O — CID 4082314

IUPAC4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccc(O)cc1
InChIInChI=1S/C21H23N7O/c1-15(16-9-11-18(29)12-10-16)26-27-20-23-19(22-17-7-3-2-4-8-17)24-21(25-20)28-13-5-6-14-28/h2-4,7-12,29H,5-6,13-14H2,1H3,(H2,22,23,24,25,27)
InChIKeyNGCYPEJSOAVNPL-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.76
Rot. Bonds6

About 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol

4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 4082314) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID4082314
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccc(O)cc1
InChIInChI=1S/C21H23N7O/c1-15(16-9-11-18(29)12-10-16)26-27-20-23-19(22-17-7-3-2-4-8-17)24-21(25-20)28-13-5-6-14-28/h2-4,7-12,29H,5-6,13-14H2,1H3,(H2,22,23,24,25,27)
InChIKeyNGCYPEJSOAVNPL-UHFFFAOYSA-N
XLogP3.76
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135636683
N-[4-[N-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 5180598
N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6160374
N-[1-(4-chlorophenyl)ethylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3092763
2-N-[1-(4-fluorophenyl)ethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4079235
2-[N-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 3787858
4-N-(3-bromophenyl)-2-N-[1-(4-chlorophenyl)ethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3589879
2-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978815
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808
2-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6176095
2-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 137172606
(2S,3Z)-3-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]propane-1,2-diol
CID 5441897

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol (CID 4082314) is 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol is CC(=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccc(O)cc1.
What is the InChIKey of 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is NGCYPEJSOAVNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-15(16-9-11-18(29)12-10-16)26-27-20-23-19(22-17-7-3-2-4-8-17)24-21(25-20)28-13-5-6-14-28/h2-4,7-12,29H,5-6,13-14H2,1H3,(H2,22,23,24,25,27).
What are the key properties of 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 389.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 4082314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).