6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C26H36N10O2 — CID 110189456

IUPAC6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(Nc3nc(NCC=C)nc(OCCCC)n3)cc2)nc(OCCCC)n1
InChIInChI=1S/C26H36N10O2/c1-5-9-17-37-25-33-21(27-15-7-3)31-23(35-25)29-19-11-13-20(14-12-19)30-24-32-22(28-16-8-4)34-26(36-24)38-18-10-6-2/h7-8,11-14H,3-6,9-10,15-18H2,1-2H3,(H2,27,29,31,33,35)(H2,28,30,32,34,36)
InChIKeyHKHQWLFDZHKITJ-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.10
Rot. Bonds18

About 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 110189456) has the molecular formula C26H36N10O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID110189456
Molecular FormulaC26H36N10O2
Molecular Weight520.64 g/mol
Exact Mass520.30
IUPAC Name6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(Nc3nc(NCC=C)nc(OCCCC)n3)cc2)nc(OCCCC)n1
InChIInChI=1S/C26H36N10O2/c1-5-9-17-37-25-33-21(27-15-7-3)31-23(35-25)29-19-11-13-20(14-12-19)30-24-32-22(28-16-8-4)34-26(36-24)38-18-10-6-2/h7-8,11-14H,3-6,9-10,15-18H2,1-2H3,(H2,27,29,31,33,35)(H2,28,30,32,34,36)
InChIKeyHKHQWLFDZHKITJ-UHFFFAOYSA-N
XLogP5.10
TPSA143.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid
CID 91510449
2-N-(4-methoxyphenyl)-4-N-methyl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80758431
2-N,4-N-diethyl-6-octadecoxy-1,3,5-triazine-2,4-diamine
CID 146196905
2-N,4-N-diethyl-6-hexadecoxy-1,3,5-triazine-2,4-diamine
CID 3103369
2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 5243556
2-N-(4-methoxyphenyl)-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3146893
6-ethoxy-4-N-ethyl-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80762181
4-chloro-N-(4-ethoxyphenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62868487
4-N-(4-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16910744
4-chloro-N-(4-iodophenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 55221743
2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58789715
6-methoxy-4-N-methyl-2-N-(4-propoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80799796

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 110189456) is 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Nc2ccc(Nc3nc(NCC=C)nc(OCCCC)n3)cc2)nc(OCCCC)n1.
What is the InChIKey of 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HKHQWLFDZHKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10O2/c1-5-9-17-37-25-33-21(27-15-7-3)31-23(35-25)29-19-11-13-20(14-12-19)30-24-32-22(28-16-8-4)34-26(36-24)38-18-10-6-2/h7-8,11-14H,3-6,9-10,15-18H2,1-2H3,(H2,27,29,31,33,35)(H2,28,30,32,34,36).
What are the key properties of 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 520.64 g/mol, XLogP of 5.10, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 110189456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).