N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine

C25H26N5O+ — CID 9023704

IUPACN-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESc1cncc(-c2nc(NCc3ccc(C[NH+]4CCOCC4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C25H25N5O/c1-2-6-23-22(5-1)25(29-24(28-23)21-4-3-11-26-17-21)27-16-19-7-9-20(10-8-19)18-30-12-14-31-15-13-30/h1-11,17H,12-16,18H2,(H,27,28,29)/p+1
InChIKeyPSDKSBVJKJMYFM-UHFFFAOYSA-O
MW412.52 g/mol
LogP2.72
Rot. Bonds6

About N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine

N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 9023704) has the molecular formula C25H26N5O+ and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID9023704
Molecular FormulaC25H26N5O+
Molecular Weight412.52 g/mol
Exact Mass412.21
IUPAC NameN-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESc1cncc(-c2nc(NCc3ccc(C[NH+]4CCOCC4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C25H25N5O/c1-2-6-23-22(5-1)25(29-24(28-23)21-4-3-11-26-17-21)27-16-19-7-9-20(10-8-19)18-30-12-14-31-15-13-30/h1-11,17H,12-16,18H2,(H,27,28,29)/p+1
InChIKeyPSDKSBVJKJMYFM-UHFFFAOYSA-O
XLogP2.72
TPSA64.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine (CID 9023704) is N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine is c1cncc(-c2nc(NCc3ccc(C[NH+]4CCOCC4)cc3)c3ccccc3n2)c1.
What is the InChIKey of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is PSDKSBVJKJMYFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N5O/c1-2-6-23-22(5-1)25(29-24(28-23)21-4-3-11-26-17-21)27-16-19-7-9-20(10-8-19)18-30-12-14-31-15-13-30/h1-11,17H,12-16,18H2,(H,27,28,29)/p+1.
What are the key properties of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine?
N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 412.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 9023704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).