[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

C19H30N4O2 — CID 72923622

IUPAC[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)nc(C)n1
InChIInChI=1S/C19H30N4O2/c1-14-9-18(21-15(2)20-14)19(25)23-11-16(17(12-23)13-24)10-22-7-5-3-4-6-8-22/h9,16-17,24H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyGRZPUJBXZYYBCJ-IAGOWNOFSA-N
MW346.48 g/mol
LogP1.65
Rot. Bonds4

About [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 72923622) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
PubChem CID72923622
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)nc(C)n1
InChIInChI=1S/C19H30N4O2/c1-14-9-18(21-15(2)20-14)19(25)23-11-16(17(12-23)13-24)10-22-7-5-3-4-6-8-22/h9,16-17,24H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyGRZPUJBXZYYBCJ-IAGOWNOFSA-N
XLogP1.65
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.65
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
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]pyrrolidin-3-yl}methanol
CID 70734720
[(3R*,5R*)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72858009
[(3S*,5R*)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72906609
N-(3-methoxypropyl)-6-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91945493
2-(azepan-1-yl)-N-(3-methoxypropyl)-6-propan-2-ylpyrimidine-4-carboxamide
CID 91945512
4-[(2,2-Diallyl-1-pyrrolidinyl)carbonyl]-2,6-dimethylpyrimidine
CID 56759311
8-[(2,6-Dimethyl-4-pyrimidinyl)carbonyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one
CID 72904776
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-6-methyl-2-(methylamino)pyrimidine-4-carboxamide
CID 100658931
N-[2-(dimethylamino)ethyl]-N-ethyl-2,6-dimethylpyrimidine-4-carboxamide
CID 131899429
(3R,4R)-4-cyclopropyl-1-[6-methyl-2-(trifluoromethyl)pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 121914100

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (CID 72923622) is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is Cc1cc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)nc(C)n1.
What is the InChIKey of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is GRZPUJBXZYYBCJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-9-18(21-15(2)20-14)19(25)23-11-16(17(12-23)13-24)10-22-7-5-3-4-6-8-22/h9,16-17,24H,3-8,10-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 346.48 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 72923622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).