N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C22H29ClN4O3 — CID 122497894

IUPACN-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(N(C)Cc3ccccc3)c2Cl)C1
InChIInChI=1S/C22H29ClN4O3/c1-15(26-16(2)28)12-29-19-9-18(10-19)13-30-22-20(23)21(24-14-25-22)27(3)11-17-7-5-4-6-8-17/h4-8,14-15,18-19H,9-13H2,1-3H3,(H,26,28)/t15-,18?,19?/m0/s1
InChIKeyNNEKCUVATWMAEA-MNNVXMFVSA-N
MW432.95 g/mol
LogP3.46
Rot. Bonds10

About N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497894) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497894
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC NameN-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(N(C)Cc3ccccc3)c2Cl)C1
InChIInChI=1S/C22H29ClN4O3/c1-15(26-16(2)28)12-29-19-9-18(10-19)13-30-22-20(23)21(24-14-25-22)27(3)11-17-7-5-4-6-8-17/h4-8,14-15,18-19H,9-13H2,1-3H3,(H,26,28)/t15-,18?,19?/m0/s1
InChIKeyNNEKCUVATWMAEA-MNNVXMFVSA-N
XLogP3.46
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497089
N-[(2S)-1-[3-[[3-chloro-4-(2-methoxyethoxy)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497759
N-[(2S)-1-[3-[[5-fluoro-6-[(4-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122498053
N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497622
N-[2-[3-[[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide
CID 154947029
N-[(2S)-1-[3-[[2-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497754
N-[2-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxyethyl]acetamide
CID 144830519
N-[(2S)-1-[4-[[6-(cyclopropylmethoxy)-2-fluoro-3-pyridinyl]methoxy]cyclohexyl]oxypropan-2-yl]acetamide
CID 151266250
N-[(2S)-1-[3-[[2-[(2S)-2-fluoropropoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122498086
N-benzyl-6-chloro-5-ethyl-N-methylpyrimidin-4-amine
CID 63735417
N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23477946
2-[benzyl(methyl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109246891

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497894) is N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(N(C)Cc3ccccc3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is NNEKCUVATWMAEA-MNNVXMFVSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-15(26-16(2)28)12-29-19-9-18(10-19)13-30-22-20(23)21(24-14-25-22)27(3)11-17-7-5-4-6-8-17/h4-8,14-15,18-19H,9-13H2,1-3H3,(H,26,28)/t15-,18?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 432.95 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).