N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide

C20H26FN7O3 — CID 163627269

IUPACN-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide
SMILES[H]/N=C1/C(OC)C(C(=O)NCc2ccc(F)cc2)N=C(C(C)(C)NC(=O)C=NN=C)N1C
InChIInChI=1S/C20H26FN7O3/c1-20(2,27-14(29)11-25-23-3)19-26-15(16(31-5)17(22)28(19)4)18(30)24-10-12-6-8-13(21)9-7-12/h6-9,11,15-16,22H,3,10H2,1-2,4-5H3,(H,24,30)(H,27,29)/b22-17-,25-11?
InChIKeyHGIWDFCKNQAXFV-IYNSBTEZSA-N
MW431.47 g/mol
LogP0.73
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide (PubChem CID 163627269) has the molecular formula C20H26FN7O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide
PubChem CID163627269
Molecular FormulaC20H26FN7O3
Molecular Weight431.47 g/mol
Exact Mass431.21
IUPAC NameN-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide
SMILES[H]/N=C1/C(OC)C(C(=O)NCc2ccc(F)cc2)N=C(C(C)(C)NC(=O)C=NN=C)N1C
InChIInChI=1S/C20H26FN7O3/c1-20(2,27-14(29)11-25-23-3)19-26-15(16(31-5)17(22)28(19)4)18(30)24-10-12-6-8-13(21)9-7-12/h6-9,11,15-16,22H,3,10H2,1-2,4-5H3,(H,24,30)(H,27,29)/b22-17-,25-11?
InChIKeyHGIWDFCKNQAXFV-IYNSBTEZSA-N
XLogP0.73
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide (CID 163627269) is N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide is [H]/N=C1/C(OC)C(C(=O)NCc2ccc(F)cc2)N=C(C(C)(C)NC(=O)C=NN=C)N1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide?
The InChIKey is HGIWDFCKNQAXFV-IYNSBTEZSA-N. The full InChI is InChI=1S/C20H26FN7O3/c1-20(2,27-14(29)11-25-23-3)19-26-15(16(31-5)17(22)28(19)4)18(30)24-10-12-6-8-13(21)9-7-12/h6-9,11,15-16,22H,3,10H2,1-2,4-5H3,(H,24,30)(H,27,29)/b22-17-,25-11?.
What are the key properties of N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-imino-5-methoxy-1-methyl-2-[2-[[2-(methylidenehydrazinylidene)acetyl]amino]propan-2-yl]-4,5-dihydropyrimidine-4-carboxamide is sourced from PubChem (CID 163627269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).