N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine

C24H26Cl2N6O2 — CID 134321703

IUPACN-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine
SMILES[H]/N=C(\C=C)N1CCOCC(Nc2ncc3cc(-c4c(Cl)c(NC)cc(OC)c4Cl)ccc3n2)C1
InChIInChI=1S/C24H26Cl2N6O2/c1-4-20(27)32-7-8-34-13-16(12-32)30-24-29-11-15-9-14(5-6-17(15)31-24)21-22(25)18(28-2)10-19(33-3)23(21)26/h4-6,9-11,16,27-28H,1,7-8,12-13H2,2-3H3,(H,29,30,31)/b27-20+
InChIKeyFMPRJFULHQNIGU-NHFJDJAPSA-N
MW501.42 g/mol
LogP4.93
Rot. Bonds6

About N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine

N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine (PubChem CID 134321703) has the molecular formula C24H26Cl2N6O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine.

Molecular Properties

Compound NameN-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine
PubChem CID134321703
Molecular FormulaC24H26Cl2N6O2
Molecular Weight501.42 g/mol
Exact Mass500.15
IUPAC NameN-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine
SMILES[H]/N=C(\C=C)N1CCOCC(Nc2ncc3cc(-c4c(Cl)c(NC)cc(OC)c4Cl)ccc3n2)C1
InChIInChI=1S/C24H26Cl2N6O2/c1-4-20(27)32-7-8-34-13-16(12-32)30-24-29-11-15-9-14(5-6-17(15)31-24)21-22(25)18(28-2)10-19(33-3)23(21)26/h4-6,9-11,16,27-28H,1,7-8,12-13H2,2-3H3,(H,29,30,31)/b27-20+
InChIKeyFMPRJFULHQNIGU-NHFJDJAPSA-N
XLogP4.93
TPSA95.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine?
The IUPAC name of N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine (CID 134321703) is N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine.
What is the SMILES notation for N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine?
The canonical SMILES for N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine is [H]/N=C(\C=C)N1CCOCC(Nc2ncc3cc(-c4c(Cl)c(NC)cc(OC)c4Cl)ccc3n2)C1.
What is the InChIKey of N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine?
The InChIKey is FMPRJFULHQNIGU-NHFJDJAPSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2/c1-4-20(27)32-7-8-34-13-16(12-32)30-24-29-11-15-9-14(5-6-17(15)31-24)21-22(25)18(28-2)10-19(33-3)23(21)26/h4-6,9-11,16,27-28H,1,7-8,12-13H2,2-3H3,(H,29,30,31)/b27-20+.
What are the key properties of N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine?
N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine has a molecular weight of 501.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]quinazolin-2-yl]-4-prop-2-enimidoyl-1,4-oxazepan-6-amine is sourced from PubChem (CID 134321703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).