methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate

C24H35N7O3 — CID 87504914

IUPACmethyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1)C(=O)OC
InChIInChI=1S/C24H35N7O3/c1-5-14(3)19(23(33)34-4)30-22(32)21-27-16-11-10-13(2)12-15(16)20(31-21)28-17-8-6-7-9-18(17)29-24(25)26/h10-12,14,17-19H,5-9H2,1-4H3,(H,30,32)(H4,25,26,29)(H,27,28,31)
InChIKeyMIJBQIFJAFLVNX-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.25
Rot. Bonds8

About methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate

methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate (PubChem CID 87504914) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate
PubChem CID87504914
Molecular FormulaC24H35N7O3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Namemethyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1)C(=O)OC
InChIInChI=1S/C24H35N7O3/c1-5-14(3)19(23(33)34-4)30-22(32)21-27-16-11-10-13(2)12-15(16)20(31-21)28-17-8-6-7-9-18(17)29-24(25)26/h10-12,14,17-19H,5-9H2,1-4H3,(H,30,32)(H4,25,26,29)(H,27,28,31)
InChIKeyMIJBQIFJAFLVNX-UHFFFAOYSA-N
XLogP2.25
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
CID 87506104
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid
CID 142670582
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
CID 68582532
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
CID 87505387
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
CID 87506238
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68584103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate (CID 87504914) is methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate?
The InChIKey is MIJBQIFJAFLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-5-14(3)19(23(33)34-4)30-22(32)21-27-16-11-10-13(2)12-15(16)20(31-21)28-17-8-6-7-9-18(17)29-24(25)26/h10-12,14,17-19H,5-9H2,1-4H3,(H,30,32)(H4,25,26,29)(H,27,28,31).
What are the key properties of methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate?
methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate has a molecular weight of 469.59 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 87504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).