4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid

C11H16N4O2 — CID 102974209

IUPAC4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1CCCNCC1
InChIInChI=1S/C11H16N4O2/c16-11(17)9-6-13-8-14-10(9)7-15-4-1-2-12-3-5-15/h6,8,12H,1-5,7H2,(H,16,17)
InChIKeyOGONGMJIGYJEDV-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.03
Rot. Bonds3

About 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid

4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 102974209) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
PubChem CID102974209
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1CCCNCC1
InChIInChI=1S/C11H16N4O2/c16-11(17)9-6-13-8-14-10(9)7-15-4-1-2-12-3-5-15/h6,8,12H,1-5,7H2,(H,16,17)
InChIKeyOGONGMJIGYJEDV-UHFFFAOYSA-N
XLogP-0.03
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,4-diazepan-1-ylmethyl)pyrimidin-5-ol
CID 112713639
4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974386
4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974335
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974192
4-(2-piperazin-1-ylethylamino)pyrimidine-5-carboxylic acid
CID 114214142
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992
2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
CID 61397796
4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973961
5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306096
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973880
2-(piperazin-1-ylmethyl)-1,3,5-triazine
CID 82468295
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid (CID 102974209) is 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CN1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is OGONGMJIGYJEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-11(17)9-6-13-8-14-10(9)7-15-4-1-2-12-3-5-15/h6,8,12H,1-5,7H2,(H,16,17).
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid?
4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).