actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate

C38H51AcN11O7 — CID 160710800

IUPACactinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.N.O.[Ac]
InChIInChI=1S/2C19H23N5O3.Ac.H3N.H2O/c2*1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;;;/h2*5-8,22H,9H2,1-4H3,(H4,20,21,23,24);;1H3;1H2
InChIKeySYEKMXNXDYPLPF-UHFFFAOYSA-N
MW1000.90 g/mol
LogP4.82
Rot. Bonds12

About actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate

actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate (PubChem CID 160710800) has the molecular formula C38H51AcN11O7 and a molecular weight of 1000.90 g/mol. Its IUPAC name is actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate.

Molecular Properties

Compound Nameactinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate
PubChem CID160710800
Molecular FormulaC38H51AcN11O7
Molecular Weight1000.90 g/mol
Exact Mass1000.43
IUPAC Nameactinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.N.O.[Ac]
InChIInChI=1S/2C19H23N5O3.Ac.H3N.H2O/c2*1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;;;/h2*5-8,22H,9H2,1-4H3,(H4,20,21,23,24);;1H3;1H2
InChIKeySYEKMXNXDYPLPF-UHFFFAOYSA-N
XLogP4.82
TPSA301.58 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.90
LogP ≤ 54.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Trimetrexate
CID 5583
Trimetrexate Glucuronate
CID 54949
JB-11 isethionate
CID 332299
5-[(3,4,5-Trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 490666
Lsd1-IN-18
CID 156009002
5-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]quinazoline-2,4-diamine
CID 490668
N4-(quinolin-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10135786
N4-Quinolin-3-yl-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10179293
N4-(isoquinolin-3-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10222816
N~2~-(3,4-dimethylphenyl)-6,7-dimethoxyquinazoline-2,4-diamine
CID 15989995
2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxy-quinazolin-4-ylamine
CID 19063108
N4-methyl-N4-(quinolin-3-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 20826990

Frequently Asked Questions

What is the IUPAC name of actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate?
The IUPAC name of actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate (CID 160710800) is actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate.
What is the SMILES notation for actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate?
The canonical SMILES for actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.N.O.[Ac].
What is the InChIKey of actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate?
The InChIKey is SYEKMXNXDYPLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23N5O3.Ac.H3N.H2O/c2*1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;;;/h2*5-8,22H,9H2,1-4H3,(H4,20,21,23,24);;1H3;1H2.
What are the key properties of actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate?
actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate has a molecular weight of 1000.90 g/mol, XLogP of 4.82, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate is sourced from PubChem (CID 160710800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).