3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid

C18H17ClFN5O3 — CID 170429206

IUPAC3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCNC(=O)O
InChIInChI=1S/C18H17ClFN5O3/c19-12-6-10(2-3-13(12)20)25-17-11-7-14(21)16(8-15(11)23-9-24-17)28-5-1-4-22-18(26)27/h2-3,6-9,22H,1,4-5,21H2,(H,26,27)(H,23,24,25)
InChIKeyDXLMXSOUWLQQDK-UHFFFAOYSA-N
MW405.82 g/mol
LogP3.78
Rot. Bonds7

About 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid

3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid (PubChem CID 170429206) has the molecular formula C18H17ClFN5O3 and a molecular weight of 405.82 g/mol. Its IUPAC name is 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid.

Molecular Properties

Compound Name3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
PubChem CID170429206
Molecular FormulaC18H17ClFN5O3
Molecular Weight405.82 g/mol
Exact Mass405.10
IUPAC Name3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCNC(=O)O
InChIInChI=1S/C18H17ClFN5O3/c19-12-6-10(2-3-13(12)20)25-17-11-7-14(21)16(8-15(11)23-9-24-17)28-5-1-4-22-18(26)27/h2-3,6-9,22H,1,4-5,21H2,(H,26,27)(H,23,24,25)
InChIKeyDXLMXSOUWLQQDK-UHFFFAOYSA-N
XLogP3.78
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
CID 90322885
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
CID 126689897
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one
CID 70133678
4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 11168250

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid?
The IUPAC name of 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid (CID 170429206) is 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid.
What is the SMILES notation for 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid?
The canonical SMILES for 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid is Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCNC(=O)O.
What is the InChIKey of 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid?
The InChIKey is DXLMXSOUWLQQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3/c19-12-6-10(2-3-13(12)20)25-17-11-7-14(21)16(8-15(11)23-9-24-17)28-5-1-4-22-18(26)27/h2-3,6-9,22H,1,4-5,21H2,(H,26,27)(H,23,24,25).
What are the key properties of 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid?
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid has a molecular weight of 405.82 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid is sourced from PubChem (CID 170429206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).