[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

C18H31N5O2 — CID 70728326

IUPAC[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)nc(C)n1
InChIInChI=1S/C18H31N5O2/c1-13-8-17(20-14(2)19-13)18(25)23-10-15(16(11-23)12-24)9-22(5)7-6-21(3)4/h8,15-16,24H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
InChIKeyWWUNISLQSGMZHV-HZPDHXFCSA-N
MW349.48 g/mol
LogP0.27
Rot. Bonds7

About [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 70728326) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
PubChem CID70728326
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)nc(C)n1
InChIInChI=1S/C18H31N5O2/c1-13-8-17(20-14(2)19-13)18(25)23-10-15(16(11-23)12-24)9-22(5)7-6-21(3)4/h8,15-16,24H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
InChIKeyWWUNISLQSGMZHV-HZPDHXFCSA-N
XLogP0.27
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (CID 70728326) is [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is Cc1cc(C(=O)N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)nc(C)n1.
What is the InChIKey of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is WWUNISLQSGMZHV-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13-8-17(20-14(2)19-13)18(25)23-10-15(16(11-23)12-24)9-22(5)7-6-21(3)4/h8,15-16,24H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 349.48 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 70728326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).