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

C14H18N4O4 — CID 161383706

IUPAC2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate
SMILESCOc1cccc(Cc2c[nH]c3c(=O)[nH]c(N)nc23)c1.O.O
InChIInChI=1S/C14H14N4O2.2H2O/c1-20-10-4-2-3-8(6-10)5-9-7-16-12-11(9)17-14(15)18-13(12)19;;/h2-4,6-7,16H,5H2,1H3,(H3,15,17,18,19);2*1H2
InChIKeyVSBBOLLAPPGXOQ-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.22
Rot. Bonds3

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

2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate (PubChem CID 161383706) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate.

Molecular Properties

Compound Name2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate
PubChem CID161383706
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate
SMILESCOc1cccc(Cc2c[nH]c3c(=O)[nH]c(N)nc23)c1.O.O
InChIInChI=1S/C14H14N4O2.2H2O/c1-20-10-4-2-3-8(6-10)5-9-7-16-12-11(9)17-14(15)18-13(12)19;;/h2-4,6-7,16H,5H2,1H3,(H3,15,17,18,19);2*1H2
InChIKeyVSBBOLLAPPGXOQ-UHFFFAOYSA-N
XLogP-0.22
TPSA159.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-7-[(4-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135519058
2-amino-7-[(4-propan-2-ylphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135536690
2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135536638
5-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 114204923
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
6-chloro-5-[(3-methoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 67492155
[2-[(3-methoxyphenyl)methyl]phenyl]-trimethylsilane
CID 171716633
4-[(3-methoxyphenyl)methyl]-1-methylpyrazol-5-amine
CID 82024382
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876
methyl 4-amino-2-[(3-methoxyphenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647516
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
ethyl 2-amino-5-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylate
CID 137290035

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate?
The IUPAC name of 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate (CID 161383706) is 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate.
What is the SMILES notation for 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate?
The canonical SMILES for 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate is COc1cccc(Cc2c[nH]c3c(=O)[nH]c(N)nc23)c1.O.O.
What is the InChIKey of 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate?
The InChIKey is VSBBOLLAPPGXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2.2H2O/c1-20-10-4-2-3-8(6-10)5-9-7-16-12-11(9)17-14(15)18-13(12)19;;/h2-4,6-7,16H,5H2,1H3,(H3,15,17,18,19);2*1H2.
What are the key properties of 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate?
2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate has a molecular weight of 306.32 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(3-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;dihydrate is sourced from PubChem (CID 161383706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).