(Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine

C21H30N6O4 — CID 20840063

IUPAC(Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCN(CCC)c1nc(N)nc(NCCc2ccccc2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H26N6.C4H4O4/c1-3-12-23(13-4-2)17-21-15(18)20-16(22-17)19-11-10-14-8-6-5-7-9-14;5-3(6)1-2-4(7)8/h5-9H,3-4,10-13H2,1-2H3,(H3,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDDEMVJXZNIONQR-BTJKTKAUSA-N
MW430.51 g/mol
LogP2.45
Rot. Bonds11

About (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine

(Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 20840063) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine
PubChem CID20840063
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name(Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCN(CCC)c1nc(N)nc(NCCc2ccccc2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H26N6.C4H4O4/c1-3-12-23(13-4-2)17-21-15(18)20-16(22-17)19-11-10-14-8-6-5-7-9-14;5-3(6)1-2-4(7)8/h5-9H,3-4,10-13H2,1-2H3,(H3,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDDEMVJXZNIONQR-BTJKTKAUSA-N
XLogP2.45
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-6-[2-hydroxyethyl(propyl)amino]-1,3,5-triazin-2-yl]amino]ethanol
CID 68587317
6-ethoxy-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 80778104
6-chloro-2-N,2-N-diethyl-4-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 62870223
4-[2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 80797100
2-(dipropylamino)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109330461
2-N,2-N-diethyl-4-N-[2-(furan-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 80804048
2-[[4-amino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethanol
CID 19611874
N-butyl-N,6-dimethyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109330364
N-[2-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]ethyl]acetamide
CID 80788576
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766
2-N-(2-phenylethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80772450
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(1S)-1-phenylpropyl]-1,3,5-triazine-2,4,6-triamine
CID 69021028

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine (CID 20840063) is (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine is CCCN(CCC)c1nc(N)nc(NCCc2ccccc2)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DDEMVJXZNIONQR-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H26N6.C4H4O4/c1-3-12-23(13-4-2)17-21-15(18)20-16(22-17)19-11-10-14-8-6-5-7-9-14;5-3(6)1-2-4(7)8/h5-9H,3-4,10-13H2,1-2H3,(H3,18,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine?
(Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 430.51 g/mol, XLogP of 2.45, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-N-(2-phenylethyl)-2-N,2-N-dipropyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 20840063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).