N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide

C21H28N6O3 — CID 162659810

IUPACN-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCNC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIInChI=1S/C21H28N6O3/c1-22-19(28)15-23-20(29)17-14-18(27-10-12-30-13-11-27)25-21(24-17)26(2)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyHZYXNYMRXJBXSR-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.47
Rot. Bonds8

About N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide

N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 162659810) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID162659810
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCNC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIInChI=1S/C21H28N6O3/c1-22-19(28)15-23-20(29)17-14-18(27-10-12-30-13-11-27)25-21(24-17)26(2)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyHZYXNYMRXJBXSR-UHFFFAOYSA-N
XLogP0.47
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide (CID 162659810) is N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide is CNC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1.
What is the InChIKey of N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is HZYXNYMRXJBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-22-19(28)15-23-20(29)17-14-18(27-10-12-30-13-11-27)25-21(24-17)26(2)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3,(H,22,28)(H,23,29).
What are the key properties of N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 162659810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).