(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one

C27H31ClN6O4 — CID 15954194

About (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one (PubChem CID 15954194) has the molecular formula C27H31ClN6O4 and a molecular weight of 539.04 g/mol. Its IUPAC name is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one
• PubChem CID: 15954194
• Molecular Formula: C27H31ClN6O4
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.21
• IUPAC Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one
• SMILES: CCN(CC)CN1C(=O)/C(=N\c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)c2cc(Cl)ccc21
• InChI: InChI=1S/C27H31ClN6O4/c1-6-33(7-2)15-34-20-9-8-18(28)13-19(20)23(26(34)35)31-27-30-14-17(25(29)32-27)10-16-11-21(36-3)24(38-5)22(12-16)37-4/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,29,30,32)/b31-23-
• InChIKey: BPVKAPSAYKXYCG-SXBRIOAWSA-N
• XLogP: 4.10
• TPSA: 115.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one?

The IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one (CID 15954194) is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one.

What is the SMILES notation for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one?

The canonical SMILES for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one is CCN(CC)CN1C(=O)/C(=N\c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)c2cc(Cl)ccc21.

What is the InChIKey of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one?

The InChIKey is BPVKAPSAYKXYCG-SXBRIOAWSA-N. The full InChI is InChI=1S/C27H31ClN6O4/c1-6-33(7-2)15-34-20-9-8-18(28)13-19(20)23(26(34)35)31-27-30-14-17(25(29)32-27)10-16-11-21(36-3)24(38-5)22(12-16)37-4/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,29,30,32)/b31-23-.

What are the key properties of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one?

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one has a molecular weight of 539.04 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one is sourced from PubChem (CID 15954194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).