1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea

C17H29N5O — CID 26332675

IUPAC1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C17H29N5O/c1-4-18-17(23)21-14(3)15-12-19-16(20-13(15)2)22-10-8-6-5-7-9-11-22/h12,14H,4-11H2,1-3H3,(H2,18,21,23)/t14-/m0/s1
InChIKeyAZUAUTXGMUHZBT-AWEZNQCLSA-N
MW319.45 g/mol
LogP2.94
Rot. Bonds4

About 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea

1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea (PubChem CID 26332675) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea
PubChem CID26332675
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C17H29N5O/c1-4-18-17(23)21-14(3)15-12-19-16(20-13(15)2)22-10-8-6-5-7-9-11-22/h12,14H,4-11H2,1-3H3,(H2,18,21,23)/t14-/m0/s1
InChIKeyAZUAUTXGMUHZBT-AWEZNQCLSA-N
XLogP2.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea?
The IUPAC name of 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea (CID 26332675) is 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea.
What is the SMILES notation for 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea?
The canonical SMILES for 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea is CCNC(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C.
What is the InChIKey of 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea?
The InChIKey is AZUAUTXGMUHZBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N5O/c1-4-18-17(23)21-14(3)15-12-19-16(20-13(15)2)22-10-8-6-5-7-9-11-22/h12,14H,4-11H2,1-3H3,(H2,18,21,23)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea?
1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea has a molecular weight of 319.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-ethylurea is sourced from PubChem (CID 26332675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).