N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C24H31N7O3 — CID 118629699

IUPACN-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN/C=C\C(NC)NC(=O)C1CCCCC1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C24H31N7O3/c1-25-13-12-20(26-2)28-23(33)18-10-6-7-11-19(18)34-15-17-14-21(32)31-24(27-17)29-22(30-31)16-8-4-3-5-9-16/h3-5,8-9,12-14,18-20,25-26H,6-7,10-11,15H2,1-2H3,(H,28,33)(H,27,29,30)/b13-12-
InChIKeyNIRCYICQLCKLOG-SEYXRHQNSA-N
MW465.56 g/mol
LogP1.55
Rot. Bonds9

About N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 118629699) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID118629699
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC NameN-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN/C=C\C(NC)NC(=O)C1CCCCC1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C24H31N7O3/c1-25-13-12-20(26-2)28-23(33)18-10-6-7-11-19(18)34-15-17-14-21(32)31-24(27-17)29-22(30-31)16-8-4-3-5-9-16/h3-5,8-9,12-14,18-20,25-26H,6-7,10-11,15H2,1-2H3,(H,28,33)(H,27,29,30)/b13-12-
InChIKeyNIRCYICQLCKLOG-SEYXRHQNSA-N
XLogP1.55
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 118629699) is N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is CN/C=C\C(NC)NC(=O)C1CCCCC1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is NIRCYICQLCKLOG-SEYXRHQNSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-25-13-12-20(26-2)28-23(33)18-10-6-7-11-19(18)34-15-17-14-21(32)31-24(27-17)29-22(30-31)16-8-4-3-5-9-16/h3-5,8-9,12-14,18-20,25-26H,6-7,10-11,15H2,1-2H3,(H,28,33)(H,27,29,30)/b13-12-.
What are the key properties of N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-bis(methylamino)prop-2-enyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 118629699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).