4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine

C21H26N4O — CID 509565

IUPAC4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESCCCCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C21H26N4O/c1-2-3-4-13-26-18-8-5-16(6-9-18)11-12-23-21-19-14-17(22)7-10-20(19)24-15-25-21/h5-10,14-15H,2-4,11-13,22H2,1H3,(H,23,24,25)
InChIKeyKFBNGMNFTBXDNQ-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.44
Rot. Bonds9

About 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine

4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine (PubChem CID 509565) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine
PubChem CID509565
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESCCCCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C21H26N4O/c1-2-3-4-13-26-18-8-5-16(6-9-18)11-12-23-21-19-14-17(22)7-10-20(19)24-15-25-21/h5-10,14-15H,2-4,11-13,22H2,1H3,(H,23,24,25)
InChIKeyKFBNGMNFTBXDNQ-UHFFFAOYSA-N
XLogP4.44
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Erlotinib
CID 176870
Fenazaquin
CID 86356
Verubulin
CID 11414799
Zotiraciclib
CID 16739650
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
6,7-dimethoxy-N-(3-methylphenyl)quinazolin-4-amine
CID 2808977
N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 5328015
CP-31398
CID 9950868
Evp4593
CID 509554
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline
CID 447021

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine (CID 509565) is 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine is CCCCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1.
What is the InChIKey of 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine?
The InChIKey is KFBNGMNFTBXDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-2-3-4-13-26-18-8-5-16(6-9-18)11-12-23-21-19-14-17(22)7-10-20(19)24-15-25-21/h5-10,14-15H,2-4,11-13,22H2,1H3,(H,23,24,25).
What are the key properties of 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine?
4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine has a molecular weight of 350.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 509565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).