6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C17H18F3N5O2 — CID 118905744

IUPAC6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOCCNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2/c1-27-7-6-21-15-12(17(18,19)20)9-22-16(25-15)23-11-3-4-13-10(8-11)2-5-14(26)24-13/h3-4,8-9H,2,5-7H2,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyPWFQIVRYTKIIJT-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.18
Rot. Bonds6

About 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118905744) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118905744
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOCCNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2/c1-27-7-6-21-15-12(17(18,19)20)9-22-16(25-15)23-11-3-4-13-10(8-11)2-5-14(26)24-13/h3-4,8-9H,2,5-7H2,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyPWFQIVRYTKIIJT-UHFFFAOYSA-N
XLogP3.18
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118905744) is 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is COCCNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.
What is the InChIKey of 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PWFQIVRYTKIIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-27-7-6-21-15-12(17(18,19)20)9-22-16(25-15)23-11-3-4-13-10(8-11)2-5-14(26)24-13/h3-4,8-9H,2,5-7H2,1H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 381.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118905744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).