[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide

C13H21N7 — CID 621427

IUPAC[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
SMILESC=CCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C13H21N7/c1-6-7-20(8-14)13-18-11(15-9(2)3)17-12(19-13)16-10(4)5/h6,9-10H,1,7H2,2-5H3,(H2,15,16,17,18,19)
InChIKeyMALGHLAZCXQCPJ-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.99
Rot. Bonds7

About [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide

[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide (PubChem CID 621427) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide.

Molecular Properties

Compound Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
PubChem CID621427
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
SMILESC=CCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C13H21N7/c1-6-7-20(8-14)13-18-11(15-9(2)3)17-12(19-13)16-10(4)5/h6,9-10H,1,7H2,2-5H3,(H2,15,16,17,18,19)
InChIKeyMALGHLAZCXQCPJ-UHFFFAOYSA-N
XLogP1.99
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4,6-Bis((1-methylethyl)amino)-1,3,5-triazin-2-yl)-N-methylcyanamide
CID 49968
Amino[4,6-bis(ethylamino)(1,3,5-triazin-2-yl)](methylethyl)carbonitrile
CID 826227
(4-Ethylamino-6-isopropylamino-[1,3,5]triazin-2-yl)-methyl-cyanamide
CID 910908
4-(Tert-butylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl(ethyl)cyanamide
CID 3128115
Ethyl-(4-ethylamino-6-isopropylamino-[1,3,5]triazin-2-yl)-cyanamide
CID 649911
(4-Ethylamino-6-isopropylamino-[1,3,5]triazin-2-yl)-propyl-cyanamide
CID 651563
[4,6-Bis(isopropylamino)-1,3,5-triazin-2-yl]ethylcyanamide
CID 778511
N,N'-Diallyl-6-chloro-1,3,5-triazine-2,4-diamine
CID 27306
s-Triazine, 4-amino-2-diallylamino-6-(N,N-dimethylformamidino)-
CID 9578379
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide
CID 750966
Cambridge id 5304492
CID 2056339
1,3,5-Triazine-2,4,6-triamine, N,N'-di-2-propenyl-
CID 35075

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
The IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide (CID 621427) is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide.
What is the SMILES notation for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
The canonical SMILES for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide is C=CCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1.
What is the InChIKey of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
The InChIKey is MALGHLAZCXQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-6-7-20(8-14)13-18-11(15-9(2)3)17-12(19-13)16-10(4)5/h6,9-10H,1,7H2,2-5H3,(H2,15,16,17,18,19).
What are the key properties of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide?
[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide has a molecular weight of 275.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-prop-2-enylcyanamide is sourced from PubChem (CID 621427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).