N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide

C26H31N7O2 — CID 173296768

IUPACN-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide
SMILES[H]/N=C(\NC(=O)CCC)c1ccc(N2CCN(c3nc(-c4ccncc4)cc(=O)n3C)[C@H](C)C2)cc1
InChIInChI=1S/C26H31N7O2/c1-4-5-23(34)30-25(27)20-6-8-21(9-7-20)32-14-15-33(18(2)17-32)26-29-22(16-24(35)31(26)3)19-10-12-28-13-11-19/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H2,27,30,34)/t18-/m1/s1
InChIKeyRQMAEUXYSIPSDP-GOSISDBHSA-N
MW473.58 g/mol
LogP2.80
Rot. Bonds6

About N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide

N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide (PubChem CID 173296768) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide
PubChem CID173296768
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide
SMILES[H]/N=C(\NC(=O)CCC)c1ccc(N2CCN(c3nc(-c4ccncc4)cc(=O)n3C)[C@H](C)C2)cc1
InChIInChI=1S/C26H31N7O2/c1-4-5-23(34)30-25(27)20-6-8-21(9-7-20)32-14-15-33(18(2)17-32)26-29-22(16-24(35)31(26)3)19-10-12-28-13-11-19/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H2,27,30,34)/t18-/m1/s1
InChIKeyRQMAEUXYSIPSDP-GOSISDBHSA-N
XLogP2.80
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide?
The IUPAC name of N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide (CID 173296768) is N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide.
What is the SMILES notation for N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide?
The canonical SMILES for N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide is [H]/N=C(\NC(=O)CCC)c1ccc(N2CCN(c3nc(-c4ccncc4)cc(=O)n3C)[C@H](C)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide?
The InChIKey is RQMAEUXYSIPSDP-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-4-5-23(34)30-25(27)20-6-8-21(9-7-20)32-14-15-33(18(2)17-32)26-29-22(16-24(35)31(26)3)19-10-12-28-13-11-19/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H2,27,30,34)/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide?
N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide has a molecular weight of 473.58 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzenecarboximidoyl]butanamide is sourced from PubChem (CID 173296768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).