1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

C20H37N3O3 — CID 170680169

IUPAC1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H](C)O[C@H](CC(C)(C)C)[C@@H](C)N(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H37N3O3/c1-13-12-23(18(25)21-17(13)24)15(3)26-16(11-19(4,5)6)14(2)22(10)20(7,8)9/h12,14-16H,11H2,1-10H3,(H,21,24,25)/t14-,15-,16-/m1/s1
InChIKeyJQHCJOBIYCTEQP-BZUAXINKSA-N
MW367.53 g/mol
LogP3.30
Rot. Bonds6

About 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 170680169) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
PubChem CID170680169
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H](C)O[C@H](CC(C)(C)C)[C@@H](C)N(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H37N3O3/c1-13-12-23(18(25)21-17(13)24)15(3)26-16(11-19(4,5)6)14(2)22(10)20(7,8)9/h12,14-16H,11H2,1-10H3,(H,21,24,25)/t14-,15-,16-/m1/s1
InChIKeyJQHCJOBIYCTEQP-BZUAXINKSA-N
XLogP3.30
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (CID 170680169) is 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H](C)O[C@H](CC(C)(C)C)[C@@H](C)N(C)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JQHCJOBIYCTEQP-BZUAXINKSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-13-12-23(18(25)21-17(13)24)15(3)26-16(11-19(4,5)6)14(2)22(10)20(7,8)9/h12,14-16H,11H2,1-10H3,(H,21,24,25)/t14-,15-,16-/m1/s1.
What are the key properties of 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 367.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2R,3R)-2-[tert-butyl(methyl)amino]-5,5-dimethylhexan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170680169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).