3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea

C18H31N5O — CID 125439004

IUPAC3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea
SMILESC[C@@H](c1ccncn1)N(C)C(=O)NC(C)(C)CN1CCCCCC1
InChIInChI=1S/C18H31N5O/c1-15(16-9-10-19-14-20-16)22(4)17(24)21-18(2,3)13-23-11-7-5-6-8-12-23/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyKVHLTGGCGPMLQU-HNNXBMFYSA-N
MW333.48 g/mol
LogP2.83
Rot. Bonds5

About 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea

3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea (PubChem CID 125439004) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea.

Molecular Properties

Compound Name3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea
PubChem CID125439004
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea
SMILESC[C@@H](c1ccncn1)N(C)C(=O)NC(C)(C)CN1CCCCCC1
InChIInChI=1S/C18H31N5O/c1-15(16-9-10-19-14-20-16)22(4)17(24)21-18(2,3)13-23-11-7-5-6-8-12-23/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyKVHLTGGCGPMLQU-HNNXBMFYSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea?
The IUPAC name of 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea (CID 125439004) is 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea.
What is the SMILES notation for 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea?
The canonical SMILES for 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea is C[C@@H](c1ccncn1)N(C)C(=O)NC(C)(C)CN1CCCCCC1.
What is the InChIKey of 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea?
The InChIKey is KVHLTGGCGPMLQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-15(16-9-10-19-14-20-16)22(4)17(24)21-18(2,3)13-23-11-7-5-6-8-12-23/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,21,24)/t15-/m0/s1.
What are the key properties of 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea?
3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea has a molecular weight of 333.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-1-[(1S)-1-pyrimidin-4-ylethyl]urea is sourced from PubChem (CID 125439004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).