N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide

C27H32N6O3 — CID 174526253

IUPACN-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide
SMILES[H]/N=C(\CC(C)N(C)C(C)=O)c1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C27H32N6O3/c1-18(31(3)19(2)34)15-23(28)20-5-7-22(8-6-20)25-17-33(13-14-36-25)27-30-24(16-26(35)32(27)4)21-9-11-29-12-10-21/h5-12,16,18,25,28H,13-15,17H2,1-4H3/b28-23+
InChIKeyBAVXDQAFMZZJMW-WEMUOSSPSA-N
MW488.59 g/mol
LogP3.04
Rot. Bonds7

About N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide

N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide (PubChem CID 174526253) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide
PubChem CID174526253
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC NameN-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide
SMILES[H]/N=C(\CC(C)N(C)C(C)=O)c1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C27H32N6O3/c1-18(31(3)19(2)34)15-23(28)20-5-7-22(8-6-20)25-17-33(13-14-36-25)27-30-24(16-26(35)32(27)4)21-9-11-29-12-10-21/h5-12,16,18,25,28H,13-15,17H2,1-4H3/b28-23+
InChIKeyBAVXDQAFMZZJMW-WEMUOSSPSA-N
XLogP3.04
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide?
The IUPAC name of N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide (CID 174526253) is N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide?
The canonical SMILES for N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide is [H]/N=C(\CC(C)N(C)C(C)=O)c1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCO2)cc1.
What is the InChIKey of N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide?
The InChIKey is BAVXDQAFMZZJMW-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-18(31(3)19(2)34)15-23(28)20-5-7-22(8-6-20)25-17-33(13-14-36-25)27-30-24(16-26(35)32(27)4)21-9-11-29-12-10-21/h5-12,16,18,25,28H,13-15,17H2,1-4H3/b28-23+.
What are the key properties of N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide?
N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide has a molecular weight of 488.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-imino-4-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]butan-2-yl]-N-methylacetamide is sourced from PubChem (CID 174526253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).