1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea

C28H29F2N9O4 — CID 139325460

About 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea

1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea (PubChem CID 139325460) has the molecular formula C28H29F2N9O4 and a molecular weight of 593.60 g/mol. Its IUPAC name is 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea
• PubChem CID: 139325460
• Molecular Formula: C28H29F2N9O4
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.23
• IUPAC Name: 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc(/N=C(\CN(C)C)c2c(N)n(Cc3c(F)cccc3F)c(=O)n(-c3ccc(OC)nn3)c2=O)cc1
• InChI: InChI=1S/C28H29F2N9O4/c1-32-27(41)34-17-10-8-16(9-11-17)33-21(15-37(2)3)24-25(31)38(14-18-19(29)6-5-7-20(18)30)28(42)39(26(24)40)22-12-13-23(43-4)36-35-22/h5-13H,14-15,31H2,1-4H3,(H2,32,34,41)/b33-21+
• InChIKey: JSVQKRNHMLXKKV-QNKGDIEWSA-N
• XLogP: 2.14
• TPSA: 161.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea?

The IUPAC name of 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea (CID 139325460) is 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea.

What is the SMILES notation for 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea?

The canonical SMILES for 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea is CNC(=O)Nc1ccc(/N=C(\CN(C)C)c2c(N)n(Cc3c(F)cccc3F)c(=O)n(-c3ccc(OC)nn3)c2=O)cc1.

What is the InChIKey of 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea?

The InChIKey is JSVQKRNHMLXKKV-QNKGDIEWSA-N. The full InChI is InChI=1S/C28H29F2N9O4/c1-32-27(41)34-17-10-8-16(9-11-17)33-21(15-37(2)3)24-25(31)38(14-18-19(29)6-5-7-20(18)30)28(42)39(26(24)40)22-12-13-23(43-4)36-35-22/h5-13H,14-15,31H2,1-4H3,(H2,32,34,41)/b33-21+.

What are the key properties of 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea?

1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea has a molecular weight of 593.60 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[6-amino-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrimidin-5-yl]-2-(dimethylamino)ethylidene]amino]phenyl]-3-methylurea is sourced from PubChem (CID 139325460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).