N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide

C22H32ClN6O2+ — CID 163727955

IUPACN-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2[nH+]c(OCC(C)(C)C)nc(NCc3ccccc3Cl)c2N)C1
InChIInChI=1S/C22H31ClN6O2/c1-14(30)26-16-9-10-29(12-16)20-18(24)19(25-11-15-7-5-6-8-17(15)23)27-21(28-20)31-13-22(2,3)4/h5-8,16H,9-13,24H2,1-4H3,(H,26,30)(H,25,27,28)/p+1
InChIKeyKXERQYPTNHKSBM-UHFFFAOYSA-O
MW447.99 g/mol
LogP2.88
Rot. Bonds7

About N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide

N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 163727955) has the molecular formula C22H32ClN6O2+ and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID163727955
Molecular FormulaC22H32ClN6O2+
Molecular Weight447.99 g/mol
Exact Mass447.23
IUPAC NameN-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2[nH+]c(OCC(C)(C)C)nc(NCc3ccccc3Cl)c2N)C1
InChIInChI=1S/C22H31ClN6O2/c1-14(30)26-16-9-10-29(12-16)20-18(24)19(25-11-15-7-5-6-8-17(15)23)27-21(28-20)31-13-22(2,3)4/h5-8,16H,9-13,24H2,1-4H3,(H,26,30)(H,25,27,28)/p+1
InChIKeyKXERQYPTNHKSBM-UHFFFAOYSA-O
XLogP2.88
TPSA106.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol
CID 144802566
N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 123574205
N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 121395522
ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 58874370
(2S)-2-amino-N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119895623
ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 143054247
1-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 97074230
N-[1-[6-(3-acetamidopyrrolidin-1-yl)-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 138033621
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide (CID 163727955) is N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2[nH+]c(OCC(C)(C)C)nc(NCc3ccccc3Cl)c2N)C1.
What is the InChIKey of N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is KXERQYPTNHKSBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31ClN6O2/c1-14(30)26-16-9-10-29(12-16)20-18(24)19(25-11-15-7-5-6-8-17(15)23)27-21(28-20)31-13-22(2,3)4/h5-8,16H,9-13,24H2,1-4H3,(H,26,30)(H,25,27,28)/p+1.
What are the key properties of N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide?
N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 447.99 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 163727955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).