(5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione

C33H38ClN7O5 — CID 177215164

About (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione

(5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione (PubChem CID 177215164) has the molecular formula C33H38ClN7O5 and a molecular weight of 648.16 g/mol. Its IUPAC name is (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
• PubChem CID: 177215164
• Molecular Formula: C33H38ClN7O5
• Molecular Weight: 648.16 g/mol
• Exact Mass: 647.26
• IUPAC Name: (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(N/C(N)=c4\c(=O)n(C)c(=O)n(C)\c4=C\N)c3C)c2Cl)ccc1CNC1CCOCC1O
• InChI: InChI=1S/C33H38ClN7O5/c1-18-20(7-6-10-23(18)38-30(36)28-26(15-35)40(2)33(44)41(3)32(28)43)21-8-5-9-22(29(21)34)24-12-11-19(31(39-24)45-4)16-37-25-13-14-46-17-27(25)42/h5-12,15,25,27,37-38,42H,13-14,16-17,35-36H2,1-4H3/b26-15+,30-28-
• InChIKey: RUWBSWYUDWUYGJ-MZSOZYSHSA-N
• XLogP: 0.86
• TPSA: 171.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.16
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

The IUPAC name of (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione (CID 177215164) is (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione.

What is the SMILES notation for (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

The canonical SMILES for (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione is COc1nc(-c2cccc(-c3cccc(N/C(N)=c4\c(=O)n(C)c(=O)n(C)\c4=C\N)c3C)c2Cl)ccc1CNC1CCOCC1O.

What is the InChIKey of (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

The InChIKey is RUWBSWYUDWUYGJ-MZSOZYSHSA-N. The full InChI is InChI=1S/C33H38ClN7O5/c1-18-20(7-6-10-23(18)38-30(36)28-26(15-35)40(2)33(44)41(3)32(28)43)21-8-5-9-22(29(21)34)24-12-11-19(31(39-24)45-4)16-37-25-13-14-46-17-27(25)42/h5-12,15,25,27,37-38,42H,13-14,16-17,35-36H2,1-4H3/b26-15+,30-28-.

What are the key properties of (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

(5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione has a molecular weight of 648.16 g/mol, XLogP of 0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177215164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).