4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine

C22H16F4N4O — CID 24961116

IUPAC4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCCOc1nc(NCc2cc(F)c(F)c(F)c2)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H16F4N4O/c1-2-31-21-20-18(8-7-17(28-20)13-3-5-14(23)6-4-13)29-22(30-21)27-11-12-9-15(24)19(26)16(25)10-12/h3-10H,2,11H2,1H3,(H,27,29,30)
InChIKeyDQZGPURIWRHRMW-UHFFFAOYSA-N
MW428.39 g/mol
LogP5.26
Rot. Bonds6

About 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine

4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 24961116) has the molecular formula C22H16F4N4O and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
PubChem CID24961116
Molecular FormulaC22H16F4N4O
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Name4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCCOc1nc(NCc2cc(F)c(F)c(F)c2)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H16F4N4O/c1-2-31-21-20-18(8-7-17(28-20)13-3-5-14(23)6-4-13)29-22(30-21)27-11-12-9-15(24)19(26)16(25)10-12/h3-10H,2,11H2,1H3,(H,27,29,30)
InChIKeyDQZGPURIWRHRMW-UHFFFAOYSA-N
XLogP5.26
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

n-Methyl-8-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinolin-2-amine
CID 16748211
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoxalin-2-amine
CID 16748213
Quinazoline, 2-(4-methyl-1-piperazinyl)-4-(phenylmethoxy)-
CID 3076002
N,N-dimethyl-5-[5-[[(3S)-piperidin-3-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]pyridin-2-amine
CID 66556032
N,N-dimethyl-5-(5-{[(3R)-3-piperidinylmethyl]oxy}pyrido[3,4-b]pyrazin-7-yl)-2-pyridinamine
CID 66556365
4-N-butyl-6-[(4-methoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 159076421
4-N-butyl-6-[(2-methoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 160028113
6-fluoro-2-N-(2-fluorophenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514628
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-phenylquinazoline-2,5-diamine
CID 164514630
N-benzyl-4-phenylmethoxyquinazolin-2-amine
CID 122183224
2-Methyl-4-[5-(4-phenylpiperazin-1-yl)pentoxy]quinazoline
CID 134131283
4-N-butyl-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 166630195

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine (CID 24961116) is 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine is CCOc1nc(NCc2cc(F)c(F)c(F)c2)nc2ccc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is DQZGPURIWRHRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O/c1-2-31-21-20-18(8-7-17(28-20)13-3-5-14(23)6-4-13)29-22(30-21)27-11-12-9-15(24)19(26)16(25)10-12/h3-10H,2,11H2,1H3,(H,27,29,30).
What are the key properties of 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine?
4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 428.39 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(4-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24961116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).