2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C13H9Cl3N4O — CID 135465553

IUPAC2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(Cc3cc(Cl)cc(Cl)c3Cl)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C13H9Cl3N4O/c14-7-2-5(9(16)8(15)3-7)1-6-4-18-11-10(6)19-13(17)20-12(11)21/h2-4,18H,1H2,(H3,17,19,20,21)
InChIKeyRZCKSKZVJBTDGA-UHFFFAOYSA-N
MW343.60 g/mol
LogP3.38
Rot. Bonds2

About 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135465553) has the molecular formula C13H9Cl3N4O and a molecular weight of 343.60 g/mol. Its IUPAC name is 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135465553
Molecular FormulaC13H9Cl3N4O
Molecular Weight343.60 g/mol
Exact Mass341.98
IUPAC Name2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(Cc3cc(Cl)cc(Cl)c3Cl)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C13H9Cl3N4O/c14-7-2-5(9(16)8(15)3-7)1-6-4-18-11-10(6)19-13(17)20-12(11)21/h2-4,18H,1H2,(H3,17,19,20,21)
InChIKeyRZCKSKZVJBTDGA-UHFFFAOYSA-N
XLogP3.38
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135465553) is 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Nc1nc2c(Cc3cc(Cl)cc(Cl)c3Cl)c[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is RZCKSKZVJBTDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4O/c14-7-2-5(9(16)8(15)3-7)1-6-4-18-11-10(6)19-13(17)20-12(11)21/h2-4,18H,1H2,(H3,17,19,20,21).
What are the key properties of 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 343.60 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2,3,5-trichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135465553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).