1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea

C17H29N5O2 — CID 95197065

IUPAC1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea
SMILESCOc1ncc(CN2CCC[C@H](CNC(=O)NC(C)(C)C)C2)cn1
InChIInChI=1S/C17H29N5O2/c1-17(2,3)21-15(23)18-8-13-6-5-7-22(11-13)12-14-9-19-16(24-4)20-10-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,18,21,23)/t13-/m1/s1
InChIKeyPJTLCKNBPAREQN-CYBMUJFWSA-N
MW335.45 g/mol
LogP1.79
Rot. Bonds5

About 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea

1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea (PubChem CID 95197065) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea
PubChem CID95197065
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea
SMILESCOc1ncc(CN2CCC[C@H](CNC(=O)NC(C)(C)C)C2)cn1
InChIInChI=1S/C17H29N5O2/c1-17(2,3)21-15(23)18-8-13-6-5-7-22(11-13)12-14-9-19-16(24-4)20-10-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,18,21,23)/t13-/m1/s1
InChIKeyPJTLCKNBPAREQN-CYBMUJFWSA-N
XLogP1.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea (CID 95197065) is 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea is COc1ncc(CN2CCC[C@H](CNC(=O)NC(C)(C)C)C2)cn1.
What is the InChIKey of 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea?
The InChIKey is PJTLCKNBPAREQN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-17(2,3)21-15(23)18-8-13-6-5-7-22(11-13)12-14-9-19-16(24-4)20-10-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,18,21,23)/t13-/m1/s1.
What are the key properties of 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea?
1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea has a molecular weight of 335.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 95197065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).