1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

C15H17N5O3 — CID 164640190

IUPAC1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESC[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)c1nccc(N)n1
InChIInChI=1S/C15H17N5O3/c1-9(14-17-5-4-13(16)20-14)18-15(21)19-10-2-3-11-12(8-10)23-7-6-22-11/h2-5,8-9H,6-7H2,1H3,(H2,16,17,20)(H2,18,19,21)/t9-/m0/s1
InChIKeyLZIJXRQGSBIGIZ-VIFPVBQESA-N
MW315.33 g/mol
LogP1.71
Rot. Bonds3

About 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 164640190) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID164640190
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESC[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)c1nccc(N)n1
InChIInChI=1S/C15H17N5O3/c1-9(14-17-5-4-13(16)20-14)18-15(21)19-10-2-3-11-12(8-10)23-7-6-22-11/h2-5,8-9H,6-7H2,1H3,(H2,16,17,20)(H2,18,19,21)/t9-/m0/s1
InChIKeyLZIJXRQGSBIGIZ-VIFPVBQESA-N
XLogP1.71
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-phenyl-1,3-oxazol-2-yl)ethyl]urea
CID 126792890
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429
(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 25323299
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 30136975
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 80753547
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 51301780
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 164640190) is 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)c1nccc(N)n1.
What is the InChIKey of 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is LZIJXRQGSBIGIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9(14-17-5-4-13(16)20-14)18-15(21)19-10-2-3-11-12(8-10)23-7-6-22-11/h2-5,8-9H,6-7H2,1H3,(H2,16,17,20)(H2,18,19,21)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 315.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 164640190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).