2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide

C16H18N4O5 — CID 136772877

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(O)CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(=O)[nH]c(N)n1
InChIInChI=1S/C16H18N4O5/c1-9(21)6-20(15(23)11-5-14(22)19-16(17)18-11)7-10-2-3-12-13(4-10)25-8-24-12/h2-5,9,21H,6-8H2,1H3,(H3,17,18,19,22)
InChIKeyIGUJHKVDSAZDQQ-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.10
Rot. Bonds5

About 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136772877) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136772877
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(O)CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(=O)[nH]c(N)n1
InChIInChI=1S/C16H18N4O5/c1-9(21)6-20(15(23)11-5-14(22)19-16(17)18-11)7-10-2-3-12-13(4-10)25-8-24-12/h2-5,9,21H,6-8H2,1H3,(H3,17,18,19,22)
InChIKeyIGUJHKVDSAZDQQ-UHFFFAOYSA-N
XLogP0.10
TPSA130.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 46653258
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4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 62081233
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136772877) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide is CC(O)CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(=O)[nH]c(N)n1.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is IGUJHKVDSAZDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-9(21)6-20(15(23)11-5-14(22)19-16(17)18-11)7-10-2-3-12-13(4-10)25-8-24-12/h2-5,9,21H,6-8H2,1H3,(H3,17,18,19,22).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 346.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxypropyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136772877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).