[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone

C20H33N5O3 — CID 146110707

IUPAC[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1(O)CCN(C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)CC1
InChIInChI=1S/C20H33N5O3/c1-14-15(2)21-17(22-18(14)25-9-6-16(12-25)23(3)4)19(26)24-10-7-20(27,8-11-24)13-28-5/h16,27H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyZURKFJPOYVYSPN-MRXNPFEDSA-N
MW391.52 g/mol
LogP0.85
Rot. Bonds5

About [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone

[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone (PubChem CID 146110707) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone
PubChem CID146110707
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1(O)CCN(C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)CC1
InChIInChI=1S/C20H33N5O3/c1-14-15(2)21-17(22-18(14)25-9-6-16(12-25)23(3)4)19(26)24-10-7-20(27,8-11-24)13-28-5/h16,27H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyZURKFJPOYVYSPN-MRXNPFEDSA-N
XLogP0.85
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone (CID 146110707) is [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone is COCC1(O)CCN(C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)CC1.
What is the InChIKey of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone?
The InChIKey is ZURKFJPOYVYSPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-14-15(2)21-17(22-18(14)25-9-6-16(12-25)23(3)4)19(26)24-10-7-20(27,8-11-24)13-28-5/h16,27H,6-13H2,1-5H3/t16-/m1/s1.
What are the key properties of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone?
[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone has a molecular weight of 391.52 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 146110707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).