1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea

C18H31N5O — CID 95214895

IUPAC1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1CCCN(Cc2ccnc(C(C)C)n2)C1
InChIInChI=1S/C18H31N5O/c1-13(2)17-19-8-7-16(22-17)12-23-9-5-6-15(11-23)10-20-18(24)21-14(3)4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H2,20,21,24)/t15-/m1/s1
InChIKeyBSYOQDAOAFWAJU-OAHLLOKOSA-N
MW333.48 g/mol
LogP2.52
Rot. Bonds6

About 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea

1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea (PubChem CID 95214895) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea
PubChem CID95214895
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1CCCN(Cc2ccnc(C(C)C)n2)C1
InChIInChI=1S/C18H31N5O/c1-13(2)17-19-8-7-16(22-17)12-23-9-5-6-15(11-23)10-20-18(24)21-14(3)4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H2,20,21,24)/t15-/m1/s1
InChIKeyBSYOQDAOAFWAJU-OAHLLOKOSA-N
XLogP2.52
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea (CID 95214895) is 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea is CC(C)NC(=O)NC[C@H]1CCCN(Cc2ccnc(C(C)C)n2)C1.
What is the InChIKey of 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea?
The InChIKey is BSYOQDAOAFWAJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31N5O/c1-13(2)17-19-8-7-16(22-17)12-23-9-5-6-15(11-23)10-20-18(24)21-14(3)4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H2,20,21,24)/t15-/m1/s1.
What are the key properties of 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea?
1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea has a molecular weight of 333.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 95214895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).