1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide

C16H21N9O4 — CID 163594675

IUPAC1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide
SMILESC[C@@H](O)Cn1nnc(Cn2cc(C(=O)NCCn3cccn3)c(=O)n(C)c2=O)n1
InChIInChI=1S/C16H21N9O4/c1-11(26)8-25-20-13(19-21-25)10-23-9-12(15(28)22(2)16(23)29)14(27)17-5-7-24-6-3-4-18-24/h3-4,6,9,11,26H,5,7-8,10H2,1-2H3,(H,17,27)/t11-/m1/s1
InChIKeyNTNYLBBDAYZEHU-LLVKDONJSA-N
MW403.40 g/mol
LogP-2.41
Rot. Bonds8

About 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide

1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide (PubChem CID 163594675) has the molecular formula C16H21N9O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide
PubChem CID163594675
Molecular FormulaC16H21N9O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide
SMILESC[C@@H](O)Cn1nnc(Cn2cc(C(=O)NCCn3cccn3)c(=O)n(C)c2=O)n1
InChIInChI=1S/C16H21N9O4/c1-11(26)8-25-20-13(19-21-25)10-23-9-12(15(28)22(2)16(23)29)14(27)17-5-7-24-6-3-4-18-24/h3-4,6,9,11,26H,5,7-8,10H2,1-2H3,(H,17,27)/t11-/m1/s1
InChIKeyNTNYLBBDAYZEHU-LLVKDONJSA-N
XLogP-2.41
TPSA154.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 163594672
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-N,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 163451224
1-[[2-(2-hydroxyethyl)tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 166926176
5-bromo-1-methyl-2-oxo-N-(2-pyrazol-1-ylethyl)pyridine-4-carboxamide
CID 138028075
1,3-dimethyl-N-(3-methylbutyl)-2,4-dioxopyrimidine-5-carboxamide
CID 84557715
2-amino-N-(2-pyrazol-1-ylethyl)benzamide
CID 61459954
3,4-dimethyl-N-(2-pyrazol-1-ylethyl)-2-(tetrazol-1-yl)benzamide
CID 110204357
3,6-dimethyl-1-phenyl-N-(2-pyrazol-1-ylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 19588387
3,5-dimethyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 39854489
2,2-diphenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 110716549
4-amino-5-propan-2-yl-N-(2-pyrazol-1-ylethyl)-1H-pyrazole-3-carboxamide
CID 62077584
5-propan-2-yl-N-(2-pyrazol-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 86937462

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide (CID 163594675) is 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide is C[C@@H](O)Cn1nnc(Cn2cc(C(=O)NCCn3cccn3)c(=O)n(C)c2=O)n1.
What is the InChIKey of 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is NTNYLBBDAYZEHU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N9O4/c1-11(26)8-25-20-13(19-21-25)10-23-9-12(15(28)22(2)16(23)29)14(27)17-5-7-24-6-3-4-18-24/h3-4,6,9,11,26H,5,7-8,10H2,1-2H3,(H,17,27)/t11-/m1/s1.
What are the key properties of 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide?
1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 403.40 g/mol, XLogP of -2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 163594675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).