4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide

C25H24Cl2N4O2 — CID 89256188

IUPAC4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide
SMILESCc1ccc(-n2cc(C(C)C)c3cc(N(CCO)C(=O)c4c(Cl)ncnc4Cl)ccc32)cc1
InChIInChI=1S/C25H24Cl2N4O2/c1-15(2)20-13-31(17-6-4-16(3)5-7-17)21-9-8-18(12-19(20)21)30(10-11-32)25(33)22-23(26)28-14-29-24(22)27/h4-9,12-15,32H,10-11H2,1-3H3
InChIKeyPEOFPTJOQWEDEI-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.80
Rot. Bonds6

About 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide

4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide (PubChem CID 89256188) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide
PubChem CID89256188
Molecular FormulaC25H24Cl2N4O2
Molecular Weight483.40 g/mol
Exact Mass482.13
IUPAC Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide
SMILESCc1ccc(-n2cc(C(C)C)c3cc(N(CCO)C(=O)c4c(Cl)ncnc4Cl)ccc32)cc1
InChIInChI=1S/C25H24Cl2N4O2/c1-15(2)20-13-31(17-6-4-16(3)5-7-17)21-9-8-18(12-19(20)21)30(10-11-32)25(33)22-23(26)28-14-29-24(22)27/h4-9,12-15,32H,10-11H2,1-3H3
InChIKeyPEOFPTJOQWEDEI-UHFFFAOYSA-N
XLogP5.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.80
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-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide (CID 89256188) is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide is Cc1ccc(-n2cc(C(C)C)c3cc(N(CCO)C(=O)c4c(Cl)ncnc4Cl)ccc32)cc1.
What is the InChIKey of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide?
The InChIKey is PEOFPTJOQWEDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-15(2)20-13-31(17-6-4-16(3)5-7-17)21-9-8-18(12-19(20)21)30(10-11-32)25(33)22-23(26)28-14-29-24(22)27/h4-9,12-15,32H,10-11H2,1-3H3.
What are the key properties of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide?
4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-(4-methylphenyl)-3-propan-2-ylindol-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).