4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine

C19H18ClFN4O2 — CID 66936744

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1CCCO1
InChIInChI=1S/C19H18ClFN4O2/c20-14-6-11(3-4-15(14)21)25-19-13-7-16(22)18(8-17(13)23-10-24-19)27-9-12-2-1-5-26-12/h3-4,6-8,10,12H,1-2,5,9,22H2,(H,23,24,25)/t12-/m0/s1
InChIKeyNMYUQRVTMBHNKE-LBPRGKRZSA-N
MW388.83 g/mol
LogP4.31
Rot. Bonds5

About 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine (PubChem CID 66936744) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
PubChem CID66936744
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1CCCO1
InChIInChI=1S/C19H18ClFN4O2/c20-14-6-11(3-4-15(14)21)25-19-13-7-16(22)18(8-17(13)23-10-24-19)27-9-12-2-1-5-26-12/h3-4,6-8,10,12H,1-2,5,9,22H2,(H,23,24,25)/t12-/m0/s1
InChIKeyNMYUQRVTMBHNKE-LBPRGKRZSA-N
XLogP4.31
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
CID 18762794
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 66936959
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-2-ylmethoxy)quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 66936960
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 66936958
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine (CID 66936744) is 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine is Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1CCCO1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine?
The InChIKey is NMYUQRVTMBHNKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c20-14-6-11(3-4-15(14)21)25-19-13-7-16(22)18(8-17(13)23-10-24-19)27-9-12-2-1-5-26-12/h3-4,6-8,10,12H,1-2,5,9,22H2,(H,23,24,25)/t12-/m0/s1.
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine has a molecular weight of 388.83 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine is sourced from PubChem (CID 66936744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).