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

C21H39N3O3 — CID 174182073

IUPAC1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCCC(C)(C)CC(O[C@H](C)n1cc(C)c(=O)[nH]c1=O)[C@@H](C)N(C)C(C)(C)C
InChIInChI=1S/C21H39N3O3/c1-11-21(8,9)12-17(15(3)23(10)20(5,6)7)27-16(4)24-13-14(2)18(25)22-19(24)26/h13,15-17H,11-12H2,1-10H3,(H,22,25,26)/t15-,16-,17?/m1/s1
InChIKeyZTEIRTLYYFVNTM-YNPPLXCJSA-N
MW381.56 g/mol
LogP3.69
Rot. Bonds8

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

1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 174182073) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
PubChem CID174182073
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCCC(C)(C)CC(O[C@H](C)n1cc(C)c(=O)[nH]c1=O)[C@@H](C)N(C)C(C)(C)C
InChIInChI=1S/C21H39N3O3/c1-11-21(8,9)12-17(15(3)23(10)20(5,6)7)27-16(4)24-13-14(2)18(25)22-19(24)26/h13,15-17H,11-12H2,1-10H3,(H,22,25,26)/t15-,16-,17?/m1/s1
InChIKeyZTEIRTLYYFVNTM-YNPPLXCJSA-N
XLogP3.69
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.69
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)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (CID 174182073) is 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is CCC(C)(C)CC(O[C@H](C)n1cc(C)c(=O)[nH]c1=O)[C@@H](C)N(C)C(C)(C)C.
What is the InChIKey of 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZTEIRTLYYFVNTM-YNPPLXCJSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-11-21(8,9)12-17(15(3)23(10)20(5,6)7)27-16(4)24-13-14(2)18(25)22-19(24)26/h13,15-17H,11-12H2,1-10H3,(H,22,25,26)/t15-,16-,17?/m1/s1.
What are the key properties of 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 381.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2R)-2-[tert-butyl(methyl)amino]-5,5-dimethylheptan-3-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174182073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).