[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone

C18H30N4O2 — CID 70734720

IUPAC[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone
SMILESCc1nc(CC(C)C)cc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)n1
InChIInChI=1S/C18H30N4O2/c1-12(2)6-16-7-17(20-13(3)19-16)18(24)22-9-14(8-21(4)5)15(10-22)11-23/h7,12,14-15,23H,6,8-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyOGEVMBSHHLKTJT-HUUCEWRRSA-N
MW334.46 g/mol
LogP1.23
Rot. Bonds6

About [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone

[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone (PubChem CID 70734720) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone
PubChem CID70734720
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone
SMILESCc1nc(CC(C)C)cc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)n1
InChIInChI=1S/C18H30N4O2/c1-12(2)6-16-7-17(20-13(3)19-16)18(24)22-9-14(8-21(4)5)15(10-22)11-23/h7,12,14-15,23H,6,8-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyOGEVMBSHHLKTJT-HUUCEWRRSA-N
XLogP1.23
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone (CID 70734720) is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone is Cc1nc(CC(C)C)cc(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-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone?
The InChIKey is OGEVMBSHHLKTJT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12(2)6-16-7-17(20-13(3)19-16)18(24)22-9-14(8-21(4)5)15(10-22)11-23/h7,12,14-15,23H,6,8-11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone?
[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone has a molecular weight of 334.46 g/mol, XLogP of 1.23, 6 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-methyl-6-(2-methylpropyl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 70734720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).