6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C29H23N5O3 — CID 139221302

IUPAC6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2ccccc2)c2c(O)c3ccccc3c3nc4ccccc4nc23)c(=O)n(C)c1=O
InChIInChI=1S/C29H23N5O3/c1-33-27(30)23(28(36)34(2)29(33)37)21(16-10-4-3-5-11-16)22-25-24(17-12-6-7-13-18(17)26(22)35)31-19-14-8-9-15-20(19)32-25/h3-15,21,35H,30H2,1-2H3
InChIKeyOEZGCFLNYUZOTA-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.80
Rot. Bonds3

About 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 139221302) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID139221302
Molecular FormulaC29H23N5O3
Molecular Weight489.54 g/mol
Exact Mass489.18
IUPAC Name6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2ccccc2)c2c(O)c3ccccc3c3nc4ccccc4nc23)c(=O)n(C)c1=O
InChIInChI=1S/C29H23N5O3/c1-33-27(30)23(28(36)34(2)29(33)37)21(16-10-4-3-5-11-16)22-25-24(17-12-6-7-13-18(17)26(22)35)31-19-14-8-9-15-20(19)32-25/h3-15,21,35H,30H2,1-2H3
InChIKeyOEZGCFLNYUZOTA-UHFFFAOYSA-N
XLogP3.80
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 139221302) is 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(c2ccccc2)c2c(O)c3ccccc3c3nc4ccccc4nc23)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is OEZGCFLNYUZOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3/c1-33-27(30)23(28(36)34(2)29(33)37)21(16-10-4-3-5-11-16)22-25-24(17-12-6-7-13-18(17)26(22)35)31-19-14-8-9-15-20(19)32-25/h3-15,21,35H,30H2,1-2H3.
What are the key properties of 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 489.54 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 139221302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).