[2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate

C29H44N8O3 — CID 161054075

IUPAC[2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate
SMILESC.C.CCCCNc1nc(N)nc2cc(C(=O)OC)ccc12.CCCCNc1nc(N)nc2cc(CO)ccc12
InChIInChI=1S/C14H18N4O2.C13H18N4O.2CH4/c1-3-4-7-16-12-10-6-5-9(13(19)20-2)8-11(10)17-14(15)18-12;1-2-3-6-15-12-10-5-4-9(8-18)7-11(10)16-13(14)17-12;;/h5-6,8H,3-4,7H2,1-2H3,(H3,15,16,17,18);4-5,7,18H,2-3,6,8H2,1H3,(H3,14,15,16,17);2*1H4
InChIKeyUCMZMCKIDSBZGX-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.40
Rot. Bonds10

About [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate

[2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate (PubChem CID 161054075) has the molecular formula C29H44N8O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate.

Molecular Properties

Compound Name[2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate
PubChem CID161054075
Molecular FormulaC29H44N8O3
Molecular Weight552.72 g/mol
Exact Mass552.35
IUPAC Name[2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate
SMILESC.C.CCCCNc1nc(N)nc2cc(C(=O)OC)ccc12.CCCCNc1nc(N)nc2cc(CO)ccc12
InChIInChI=1S/C14H18N4O2.C13H18N4O.2CH4/c1-3-4-7-16-12-10-6-5-9(13(19)20-2)8-11(10)17-14(15)18-12;1-2-3-6-15-12-10-5-4-9(8-18)7-11(10)16-13(14)17-12;;/h5-6,8H,3-4,7H2,1-2H3,(H3,15,16,17,18);4-5,7,18H,2-3,6,8H2,1H3,(H3,14,15,16,17);2*1H4
InChIKeyUCMZMCKIDSBZGX-UHFFFAOYSA-N
XLogP5.40
TPSA174.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate 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

methyl 2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]quinazoline-7-carboxylate
CID 71041916
methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
CID 147453813
2-amino-4-(butylamino)-N-pyridin-3-ylquinazoline-7-carboxamide
CID 71041769
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate
CID 142797319
N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 110431380
methane;methyl 3-methylquinoline-6-carboxylate;(3-methylquinolin-6-yl)methanol
CID 158164435

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate?
The IUPAC name of [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate (CID 161054075) is [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate.
What is the SMILES notation for [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate?
The canonical SMILES for [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate is C.C.CCCCNc1nc(N)nc2cc(C(=O)OC)ccc12.CCCCNc1nc(N)nc2cc(CO)ccc12.
What is the InChIKey of [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate?
The InChIKey is UCMZMCKIDSBZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.C13H18N4O.2CH4/c1-3-4-7-16-12-10-6-5-9(13(19)20-2)8-11(10)17-14(15)18-12;1-2-3-6-15-12-10-5-4-9(8-18)7-11(10)16-13(14)17-12;;/h5-6,8H,3-4,7H2,1-2H3,(H3,15,16,17,18);4-5,7,18H,2-3,6,8H2,1H3,(H3,14,15,16,17);2*1H4.
What are the key properties of [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate?
[2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 5.40, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate is sourced from PubChem (CID 161054075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).