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

C17H21N5O4 — CID 135476159

IUPAC2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(N(C)Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc(OC)c1OC
InChIInChI=1S/C17H21N5O4/c1-22(10-5-11(24-2)14(26-4)12(6-10)25-3)8-9-7-19-15-13(9)16(23)21-17(18)20-15/h5-7H,8H2,1-4H3,(H4,18,19,20,21,23)
InChIKeySYEFVJGLOMHTOL-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.50
Rot. Bonds6

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

2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135476159) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135476159
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(N(C)Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc(OC)c1OC
InChIInChI=1S/C17H21N5O4/c1-22(10-5-11(24-2)14(26-4)12(6-10)25-3)8-9-7-19-15-13(9)16(23)21-17(18)20-15/h5-7H,8H2,1-4H3,(H4,18,19,20,21,23)
InChIKeySYEFVJGLOMHTOL-UHFFFAOYSA-N
XLogP1.50
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135476159) is 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is COc1cc(N(C)Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc(OC)c1OC.
What is the InChIKey of 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SYEFVJGLOMHTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-22(10-5-11(24-2)14(26-4)12(6-10)25-3)8-9-7-19-15-13(9)16(23)21-17(18)20-15/h5-7H,8H2,1-4H3,(H4,18,19,20,21,23).
What are the key properties of 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 359.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135476159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).