[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

C16H29N5O — CID 70750447

IUPAC[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1cc(N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)ncn1
InChIInChI=1S/C16H29N5O/c1-13-7-16(18-12-17-13)21-9-14(15(10-21)11-22)8-20(4)6-5-19(2)3/h7,12,14-15,22H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyHEBCXBBXWLRCAQ-HUUCEWRRSA-N
MW307.44 g/mol
LogP0.32
Rot. Bonds7

About [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 70750447) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
PubChem CID70750447
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1cc(N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)ncn1
InChIInChI=1S/C16H29N5O/c1-13-7-16(18-12-17-13)21-9-14(15(10-21)11-22)8-20(4)6-5-19(2)3/h7,12,14-15,22H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyHEBCXBBXWLRCAQ-HUUCEWRRSA-N
XLogP0.32
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (CID 70750447) is [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is Cc1cc(N2C[C@@H](CN(C)CCN(C)C)[C@@H](CO)C2)ncn1.
What is the InChIKey of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is HEBCXBBXWLRCAQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H29N5O/c1-13-7-16(18-12-17-13)21-9-14(15(10-21)11-22)8-20(4)6-5-19(2)3/h7,12,14-15,22H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 307.44 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70750447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).