N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C22H33N5O2 — CID 60586046

IUPACN-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCC1N=C(C(=O)N(CCN(C)C)CC2CCCCC2)NN(c2ccccc2)C1=O
InChIInChI=1S/C22H33N5O2/c1-17-21(28)27(19-12-8-5-9-13-19)24-20(23-17)22(29)26(15-14-25(2)3)16-18-10-6-4-7-11-18/h5,8-9,12-13,17-18H,4,6-7,10-11,14-16H2,1-3H3,(H,23,24)
InChIKeyGPFRCCIWUMCOFR-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.30
Rot. Bonds7

About N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 60586046) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID60586046
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCC1N=C(C(=O)N(CCN(C)C)CC2CCCCC2)NN(c2ccccc2)C1=O
InChIInChI=1S/C22H33N5O2/c1-17-21(28)27(19-12-8-5-9-13-19)24-20(23-17)22(29)26(15-14-25(2)3)16-18-10-6-4-7-11-18/h5,8-9,12-13,17-18H,4,6-7,10-11,14-16H2,1-3H3,(H,23,24)
InChIKeyGPFRCCIWUMCOFR-UHFFFAOYSA-N
XLogP2.30
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 60586046) is N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is CC1N=C(C(=O)N(CCN(C)C)CC2CCCCC2)NN(c2ccccc2)C1=O.
What is the InChIKey of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is GPFRCCIWUMCOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17-21(28)27(19-12-8-5-9-13-19)24-20(23-17)22(29)26(15-14-25(2)3)16-18-10-6-4-7-11-18/h5,8-9,12-13,17-18H,4,6-7,10-11,14-16H2,1-3H3,(H,23,24).
What are the key properties of N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 60586046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).