N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C17H21ClN6O — CID 129344352

IUPACN-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C17H21ClN6O/c1-13(25)24(11-14-7-19-12-20-8-14)16-3-2-5-23(6-4-16)17-21-9-15(18)10-22-17/h7-10,12,16H,2-6,11H2,1H3/t16-/m1/s1
InChIKeyZEAFMLUPOIFHBS-MRXNPFEDSA-N
MW360.85 g/mol
LogP2.33
Rot. Bonds4

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

N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129344352) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129344352
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC NameN-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@@H]1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C17H21ClN6O/c1-13(25)24(11-14-7-19-12-20-8-14)16-3-2-5-23(6-4-16)17-21-9-15(18)10-22-17/h7-10,12,16H,2-6,11H2,1H3/t16-/m1/s1
InChIKeyZEAFMLUPOIFHBS-MRXNPFEDSA-N
XLogP2.33
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4S)-1-(4-methylpyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129336709
N-[(4S)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129342371
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129338768
N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129339986
N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
CID 129336414
N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968652
N-[1-(3-ethylthiophene-2-carbonyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007853
N-[1-[(5-cyanofuran-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968447
5-chloro-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine
CID 50961410
N-[(2S)-6-(5-chloropyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide
CID 129475873
N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129337128

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129344352) is N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is ZEAFMLUPOIFHBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-13(25)24(11-14-7-19-12-20-8-14)16-3-2-5-23(6-4-16)17-21-9-15(18)10-22-17/h7-10,12,16H,2-6,11H2,1H3/t16-/m1/s1.
What are the key properties of N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 360.85 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(5-chloropyrimidin-2-yl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129344352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).