[1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea

C12H21N5O3 — CID 75954171

IUPAC[1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea
SMILESNC(=O)Nc1ccn(CCCC(N)CCCO)c(=O)n1
InChIInChI=1S/C12H21N5O3/c13-9(4-2-8-18)3-1-6-17-7-5-10(15-11(14)19)16-12(17)20/h5,7,9,18H,1-4,6,8,13H2,(H3,14,15,16,19,20)
InChIKeyCTESRJMWKNBTII-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.39
Rot. Bonds8

About [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea

[1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea (PubChem CID 75954171) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea.

Molecular Properties

Compound Name[1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea
PubChem CID75954171
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name[1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea
SMILESNC(=O)Nc1ccn(CCCC(N)CCCO)c(=O)n1
InChIInChI=1S/C12H21N5O3/c13-9(4-2-8-18)3-1-6-17-7-5-10(15-11(14)19)16-12(17)20/h5,7,9,18H,1-4,6,8,13H2,(H3,14,15,16,19,20)
InChIKeyCTESRJMWKNBTII-UHFFFAOYSA-N
XLogP-0.39
TPSA136.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea?
The IUPAC name of [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea (CID 75954171) is [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea.
What is the SMILES notation for [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea?
The canonical SMILES for [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea is NC(=O)Nc1ccn(CCCC(N)CCCO)c(=O)n1.
What is the InChIKey of [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea?
The InChIKey is CTESRJMWKNBTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c13-9(4-2-8-18)3-1-6-17-7-5-10(15-11(14)19)16-12(17)20/h5,7,9,18H,1-4,6,8,13H2,(H3,14,15,16,19,20).
What are the key properties of [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea?
[1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea has a molecular weight of 283.33 g/mol, XLogP of -0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-7-hydroxyheptyl)-2-oxopyrimidin-4-yl]urea is sourced from PubChem (CID 75954171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).