N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide

C23H31N5O2 — CID 122293827

IUPACN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide
SMILESCc1nc(NCCNC(=O)C2(c3ccccc3)CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C23H31N5O2/c1-18-26-20(17-21(27-18)28-13-5-6-14-28)24-11-12-25-22(29)23(9-15-30-16-10-23)19-7-3-2-4-8-19/h2-4,7-8,17H,5-6,9-16H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyVZEALVRZASTSGT-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.66
Rot. Bonds7

About N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide

N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide (PubChem CID 122293827) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide
PubChem CID122293827
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide
SMILESCc1nc(NCCNC(=O)C2(c3ccccc3)CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C23H31N5O2/c1-18-26-20(17-21(27-18)28-13-5-6-14-28)24-11-12-25-22(29)23(9-15-30-16-10-23)19-7-3-2-4-8-19/h2-4,7-8,17H,5-6,9-16H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyVZEALVRZASTSGT-UHFFFAOYSA-N
XLogP2.66
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]cyclopentane-1-carboxamide
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N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-4-phenyloxane-4-carboxamide
CID 90491812
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 70702870
1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide
CID 122308655
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxyacetamide
CID 122326280
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 121074644
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 122293873
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyridine-2-carboxamide
CID 122294062
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxypropanamide
CID 122326297
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]naphthalene-1-carboxamide
CID 50945106
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-phenylmethoxyacetamide
CID 122294181
1-(2-methylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide (CID 122293827) is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide is Cc1nc(NCCNC(=O)C2(c3ccccc3)CCOCC2)cc(N2CCCC2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide?
The InChIKey is VZEALVRZASTSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-18-26-20(17-21(27-18)28-13-5-6-14-28)24-11-12-25-22(29)23(9-15-30-16-10-23)19-7-3-2-4-8-19/h2-4,7-8,17H,5-6,9-16H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide?
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 122293827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).