4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide

C18H23N5O2 — CID 126439238

IUPAC4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide
SMILESCN1CCOC[C@H](CNC(=O)c2ccc(-c3cnc(N)nc3)cc2)C1
InChIInChI=1S/C18H23N5O2/c1-23-6-7-25-12-13(11-23)8-20-17(24)15-4-2-14(3-5-15)16-9-21-18(19)22-10-16/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,20,24)(H2,19,21,22)/t13-/m1/s1
InChIKeyPCGPRMDZDNOORJ-CYBMUJFWSA-N
MW341.42 g/mol
LogP1.03
Rot. Bonds4

About 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide

4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide (PubChem CID 126439238) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide
PubChem CID126439238
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide
SMILESCN1CCOC[C@H](CNC(=O)c2ccc(-c3cnc(N)nc3)cc2)C1
InChIInChI=1S/C18H23N5O2/c1-23-6-7-25-12-13(11-23)8-20-17(24)15-4-2-14(3-5-15)16-9-21-18(19)22-10-16/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,20,24)(H2,19,21,22)/t13-/m1/s1
InChIKeyPCGPRMDZDNOORJ-CYBMUJFWSA-N
XLogP1.03
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide (CID 126439238) is 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide is CN1CCOC[C@H](CNC(=O)c2ccc(-c3cnc(N)nc3)cc2)C1.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
The InChIKey is PCGPRMDZDNOORJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-23-6-7-25-12-13(11-23)8-20-17(24)15-4-2-14(3-5-15)16-9-21-18(19)22-10-16/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,20,24)(H2,19,21,22)/t13-/m1/s1.
What are the key properties of 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide has a molecular weight of 341.42 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide is sourced from PubChem (CID 126439238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).