N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C18H24N6O — CID 129336709

IUPACN-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2nccc(C)n2)CC1
InChIInChI=1S/C18H24N6O/c1-14-5-7-21-18(22-14)23-8-3-4-17(6-9-23)24(15(2)25)12-16-10-19-13-20-11-16/h5,7,10-11,13,17H,3-4,6,8-9,12H2,1-2H3/t17-/m0/s1
InChIKeyKRGUMYTYPZCDKU-KRWDZBQOSA-N
MW340.43 g/mol
LogP1.98
Rot. Bonds4

About N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129336709) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129336709
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC NameN-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2nccc(C)n2)CC1
InChIInChI=1S/C18H24N6O/c1-14-5-7-21-18(22-14)23-8-3-4-17(6-9-23)24(15(2)25)12-16-10-19-13-20-11-16/h5,7,10-11,13,17H,3-4,6,8-9,12H2,1-2H3/t17-/m0/s1
InChIKeyKRGUMYTYPZCDKU-KRWDZBQOSA-N
XLogP1.98
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129336709) is N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2nccc(C)n2)CC1.
What is the InChIKey of N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is KRGUMYTYPZCDKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N6O/c1-14-5-7-21-18(22-14)23-8-3-4-17(6-9-23)24(15(2)25)12-16-10-19-13-20-11-16/h5,7,10-11,13,17H,3-4,6,8-9,12H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 340.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129336709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).