N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H31F6N7O7 — CID 87505011

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O3.2C2HF3O2/c1-14-6-8-17-16(10-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-12-15-7-9-20-21(11-15)35-13-34-20;2*3-2(4,5)1(6)7/h6-11,18-19H,2-5,12-13H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32);2*(H,6,7)
InChIKeyJYOJREWQIUJSJK-UHFFFAOYSA-N
MW703.60 g/mol
LogP3.86
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87505011) has the molecular formula C29H31F6N7O7 and a molecular weight of 703.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87505011
Molecular FormulaC29H31F6N7O7
Molecular Weight703.60 g/mol
Exact Mass703.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O3.2C2HF3O2/c1-14-6-8-17-16(10-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-12-15-7-9-20-21(11-15)35-13-34-20;2*3-2(4,5)1(6)7/h6-11,18-19H,2-5,12-13H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32);2*(H,6,7)
InChIKeyJYOJREWQIUJSJK-UHFFFAOYSA-N
XLogP3.86
TPSA224.37 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.60
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87505011) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JYOJREWQIUJSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.2C2HF3O2/c1-14-6-8-17-16(10-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-12-15-7-9-20-21(11-15)35-13-34-20;2*3-2(4,5)1(6)7/h6-11,18-19H,2-5,12-13H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32);2*(H,6,7).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 703.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87505011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).