6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

C20H31N5O3 — CID 95553056

IUPAC6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=C([C@@H]1CCCN(C2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)C1)N1CCCC1
InChIInChI=1S/C20H31N5O3/c26-18-12-16(21-20(28)22-18)14-23-10-5-17(6-11-23)25-9-3-4-15(13-25)19(27)24-7-1-2-8-24/h12,15,17H,1-11,13-14H2,(H2,21,22,26,28)/t15-/m1/s1
InChIKeyHBNXDEAFPHWWJP-OAHLLOKOSA-N
MW389.50 g/mol
LogP0.36
Rot. Bonds4

About 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 95553056) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID95553056
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=C([C@@H]1CCCN(C2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)C1)N1CCCC1
InChIInChI=1S/C20H31N5O3/c26-18-12-16(21-20(28)22-18)14-23-10-5-17(6-11-23)25-9-3-4-15(13-25)19(27)24-7-1-2-8-24/h12,15,17H,1-11,13-14H2,(H2,21,22,26,28)/t15-/m1/s1
InChIKeyHBNXDEAFPHWWJP-OAHLLOKOSA-N
XLogP0.36
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 95553056) is 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is O=C([C@@H]1CCCN(C2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)C1)N1CCCC1.
What is the InChIKey of 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is HBNXDEAFPHWWJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31N5O3/c26-18-12-16(21-20(28)22-18)14-23-10-5-17(6-11-23)25-9-3-4-15(13-25)19(27)24-7-1-2-8-24/h12,15,17H,1-11,13-14H2,(H2,21,22,26,28)/t15-/m1/s1.
What are the key properties of 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 389.50 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 95553056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).