6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one

C22H26F2N6O3 — CID 146199532

About 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one

6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one (PubChem CID 146199532) has the molecular formula C22H26F2N6O3 and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one
• PubChem CID: 146199532
• Molecular Formula: C22H26F2N6O3
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.20
• IUPAC Name: 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one
• SMILES: C=N/C(N)=C(/C)C1=C(C)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N1Cc1cnn(C)c1
• InChI: InChI=1S/C22H26F2N6O3/c1-12-9-29(20-17(23)15(32-5)7-16(33-6)18(20)24)22(31)30(11-14-8-27-28(4)10-14)19(12)13(2)21(25)26-3/h7-8,10H,3,9,11,25H2,1-2,4-6H3/b21-13-
• InChIKey: QWLWKRQKPAOWJJ-BKUYFWCQSA-N
• XLogP: 3.32
• TPSA: 98.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one?

The IUPAC name of 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one (CID 146199532) is 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one.

What is the SMILES notation for 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one?

The canonical SMILES for 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one is C=N/C(N)=C(/C)C1=C(C)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N1Cc1cnn(C)c1.

What is the InChIKey of 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one?

The InChIKey is QWLWKRQKPAOWJJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H26F2N6O3/c1-12-9-29(20-17(23)15(32-5)7-16(33-6)18(20)24)22(31)30(11-14-8-27-28(4)10-14)19(12)13(2)21(25)26-3/h7-8,10H,3,9,11,25H2,1-2,4-6H3/b21-13-.

What are the key properties of 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one?

6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one has a molecular weight of 460.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-1-amino-1-(methylideneamino)prop-1-en-2-yl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidin-2-one is sourced from PubChem (CID 146199532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).