[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

C16H26N4O2 — CID 70767179

IUPAC[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)n1
InChIInChI=1S/C16H26N4O2/c1-11(2)15-17-6-5-14(18-15)16(22)20-8-12(7-19(3)4)13(9-20)10-21/h5-6,11-13,21H,7-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyZSMQBLOFVICDRE-CHWSQXEVSA-N
MW306.41 g/mol
LogP0.84
Rot. Bonds5

About [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 70767179) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID70767179
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)n1
InChIInChI=1S/C16H26N4O2/c1-11(2)15-17-6-5-14(18-15)16(22)20-8-12(7-19(3)4)13(9-20)10-21/h5-6,11-13,21H,7-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyZSMQBLOFVICDRE-CHWSQXEVSA-N
XLogP0.84
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]pyrrolidin-3-yl}methanol
CID 70728326
N-[4-(Hydroxymethyl)-1-(pyrimidin-2-YL)pyrrolidin-3-YL]-1-methyl-1H-pyrazole-5-carboxamide
CID 110202498
{(3R*,4R*)-4-(1-azepanylmethyl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-pyrrolidinyl}methanol
CID 72923622
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylpyrimidine-4-carboxamide
CID 47292928
(3R*,4S*)-4-cyclopropyl-1-[(2-isopropyl-4-pyrimidinyl)carbonyl]-3-pyrrolidinamine
CID 72857919
[(2S)-2,4-dimethylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 97074666
4-{[4-(Isopropoxymethyl)piperidin-1-yl]carbonyl}-2-isopropylpyrimidine
CID 118794982
2-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-4-carboxamide
CID 119070905
2-isopropyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide
CID 121501441
1-Ethyl-N-[4-(hydroxymethyl)-1-(pyrimidin-4-YL)pyrrolidin-3-YL]-1H-pyrazole-3-carboxamide
CID 124049679
N-methyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 126450057
2-cyclopropyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]pyrimidine-4-carboxamide
CID 138023749

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (CID 70767179) is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1nccc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)n1.
What is the InChIKey of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is ZSMQBLOFVICDRE-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)15-17-6-5-14(18-15)16(22)20-8-12(7-19(3)4)13(9-20)10-21/h5-6,11-13,21H,7-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 306.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 70767179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).