4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

C21H15Cl2FN4O2 — CID 89256086

IUPAC4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1cc2ccn(-c3ccccc3)c2cc1F
InChIInChI=1S/C21H15Cl2FN4O2/c22-19-18(20(23)26-12-25-19)21(30)28(8-9-29)17-10-13-6-7-27(16(13)11-15(17)24)14-4-2-1-3-5-14/h1-7,10-12,29H,8-9H2
InChIKeyDNXJXMKLAMLDCQ-UHFFFAOYSA-N
MW445.28 g/mol
LogP4.51
Rot. Bonds5

About 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide (PubChem CID 89256086) has the molecular formula C21H15Cl2FN4O2 and a molecular weight of 445.28 g/mol. Its IUPAC name is 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
PubChem CID89256086
Molecular FormulaC21H15Cl2FN4O2
Molecular Weight445.28 g/mol
Exact Mass444.06
IUPAC Name4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1cc2ccn(-c3ccccc3)c2cc1F
InChIInChI=1S/C21H15Cl2FN4O2/c22-19-18(20(23)26-12-25-19)21(30)28(8-9-29)17-10-13-6-7-27(16(13)11-15(17)24)14-4-2-1-3-5-14/h1-7,10-12,29H,8-9H2
InChIKeyDNXJXMKLAMLDCQ-UHFFFAOYSA-N
XLogP4.51
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide (CID 89256086) is 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide is O=C(c1c(Cl)ncnc1Cl)N(CCO)c1cc2ccn(-c3ccccc3)c2cc1F.
What is the InChIKey of 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The InChIKey is DNXJXMKLAMLDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O2/c22-19-18(20(23)26-12-25-19)21(30)28(8-9-29)17-10-13-6-7-27(16(13)11-15(17)24)14-4-2-1-3-5-14/h1-7,10-12,29H,8-9H2.
What are the key properties of 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide has a molecular weight of 445.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 89256086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).