N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

C20H23N5O2S — CID 142592646

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCCc2c[nH]c3ccccc23)c(N2CCOCC2)n1
InChIInChI=1S/C20H23N5O2S/c1-28-20-23-13-16(18(24-20)25-8-10-27-11-9-25)19(26)21-7-6-14-12-22-17-5-3-2-4-15(14)17/h2-5,12-13,22H,6-11H2,1H3,(H,21,26)
InChIKeyDRHWILWCGVVNNS-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.49
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 142592646) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
PubChem CID142592646
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCCc2c[nH]c3ccccc23)c(N2CCOCC2)n1
InChIInChI=1S/C20H23N5O2S/c1-28-20-23-13-16(18(24-20)25-8-10-27-11-9-25)19(26)21-7-6-14-12-22-17-5-3-2-4-15(14)17/h2-5,12-13,22H,6-11H2,1H3,(H,21,26)
InChIKeyDRHWILWCGVVNNS-UHFFFAOYSA-N
XLogP2.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (CID 142592646) is N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is CSc1ncc(C(=O)NCCc2c[nH]c3ccccc23)c(N2CCOCC2)n1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is DRHWILWCGVVNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-28-20-23-13-16(18(24-20)25-8-10-27-11-9-25)19(26)21-7-6-14-12-22-17-5-3-2-4-15(14)17/h2-5,12-13,22H,6-11H2,1H3,(H,21,26).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).