N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

C18H22N4O3 — CID 51498894

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N(C)C)c(C)n1
InChIInChI=1S/C18H22N4O3/c1-11-14(8-19-12(2)21-11)18(23)20-9-15(22(3)4)13-5-6-16-17(7-13)25-10-24-16/h5-8,15H,9-10H2,1-4H3,(H,20,23)/t15-/m1/s1
InChIKeyBMFGHLHYMUPICH-OAHLLOKOSA-N
MW342.40 g/mol
LogP1.85
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide (PubChem CID 51498894) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
PubChem CID51498894
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N(C)C)c(C)n1
InChIInChI=1S/C18H22N4O3/c1-11-14(8-19-12(2)21-11)18(23)20-9-15(22(3)4)13-5-6-16-17(7-13)25-10-24-16/h5-8,15H,9-10H2,1-4H3,(H,20,23)/t15-/m1/s1
InChIKeyBMFGHLHYMUPICH-OAHLLOKOSA-N
XLogP1.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dichlorobenzamide
CID 110287451
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide
CID 110427593
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 42456370
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42455962
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
CID 110306573
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide
CID 110427605
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2-ethyl-3-methyl-1H-indole-5-carboxamide
CID 51498846
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 110287448
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
CID 46345478
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
CID 20959790

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide (CID 51498894) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide is Cc1ncc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N(C)C)c(C)n1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide?
The InChIKey is BMFGHLHYMUPICH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-14(8-19-12(2)21-11)18(23)20-9-15(22(3)4)13-5-6-16-17(7-13)25-10-24-16/h5-8,15H,9-10H2,1-4H3,(H,20,23)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 51498894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).