4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide

C19H17Cl2F3N4O3 — CID 123651502

IUPAC4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1ccc2c(c1)CCCC2=NOCC(F)(F)F
InChIInChI=1S/C19H17Cl2F3N4O3/c20-16-15(17(21)26-10-25-16)18(30)28(6-7-29)12-4-5-13-11(8-12)2-1-3-14(13)27-31-9-19(22,23)24/h4-5,8,10,29H,1-3,6-7,9H2
InChIKeyUPAQYFJVXPENKD-UHFFFAOYSA-N
MW477.27 g/mol
LogP4.04
Rot. Bonds6

About 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide

4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide (PubChem CID 123651502) has the molecular formula C19H17Cl2F3N4O3 and a molecular weight of 477.27 g/mol. Its IUPAC name is 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide
PubChem CID123651502
Molecular FormulaC19H17Cl2F3N4O3
Molecular Weight477.27 g/mol
Exact Mass476.06
IUPAC Name4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1ccc2c(c1)CCCC2=NOCC(F)(F)F
InChIInChI=1S/C19H17Cl2F3N4O3/c20-16-15(17(21)26-10-25-16)18(30)28(6-7-29)12-4-5-13-11(8-12)2-1-3-14(13)27-31-9-19(22,23)24/h4-5,8,10,29H,1-3,6-7,9H2
InChIKeyUPAQYFJVXPENKD-UHFFFAOYSA-N
XLogP4.04
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide (CID 123651502) is 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide is O=C(c1c(Cl)ncnc1Cl)N(CCO)c1ccc2c(c1)CCCC2=NOCC(F)(F)F.
What is the InChIKey of 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The InChIKey is UPAQYFJVXPENKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O3/c20-16-15(17(21)26-10-25-16)18(30)28(6-7-29)12-4-5-13-11(8-12)2-1-3-14(13)27-31-9-19(22,23)24/h4-5,8,10,29H,1-3,6-7,9H2.
What are the key properties of 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide has a molecular weight of 477.27 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(2-hydroxyethyl)-N-[5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 123651502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).