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

C22H31N5O2 — CID 150999561

IUPACN-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIInChI=1S/C22H31N5O2/c1-3-4-11-23-21(28)19-17-20(27-13-15-29-16-14-27)25-22(24-19)26(2)12-10-18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3,(H,23,28)
InChIKeyLTUYBUXHDFJLMT-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.52
Rot. Bonds9

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

N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 150999561) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID150999561
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIInChI=1S/C22H31N5O2/c1-3-4-11-23-21(28)19-17-20(27-13-15-29-16-14-27)25-22(24-19)26(2)12-10-18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3,(H,23,28)
InChIKeyLTUYBUXHDFJLMT-UHFFFAOYSA-N
XLogP2.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide (CID 150999561) is N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide is CCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1.
What is the InChIKey of N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is LTUYBUXHDFJLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-4-11-23-21(28)19-17-20(27-13-15-29-16-14-27)25-22(24-19)26(2)12-10-18-8-6-5-7-9-18/h5-9,17H,3-4,10-16H2,1-2H3,(H,23,28).
What are the key properties of N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide?
N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 150999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).