tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate

C16H29N3O3 — CID 163222333

IUPACtert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate
SMILESCCC1(CC)CC(=O)N(C(C)C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C16H29N3O3/c1-8-16(9-2)10-12(20)19(11(3)4)13(18-16)17-14(21)22-15(5,6)7/h11H,8-10H2,1-7H3,(H,17,18,21)
InChIKeyIKQYJGJLVAIKKU-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate

tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate (PubChem CID 163222333) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate
PubChem CID163222333
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate
SMILESCCC1(CC)CC(=O)N(C(C)C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C16H29N3O3/c1-8-16(9-2)10-12(20)19(11(3)4)13(18-16)17-14(21)22-15(5,6)7/h11H,8-10H2,1-7H3,(H,17,18,21)
InChIKeyIKQYJGJLVAIKKU-UHFFFAOYSA-N
XLogP3.07
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4R)-1-(cycloundecylmethyl)-4-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
CID 130357184
(E)-tert-Butyl (6,6-diethyl-4-oxo-1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
CID 130357186
tert-butyl N-(4,4-diethyl-1-methyl-6-oxo-5H-pyrimidin-2-yl)carbamate
CID 145355347
tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
CID 163649750
tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate;methoxyethane
CID 164864859
tert-butyl N-[4,4-diethyl-1-[[(1S)-2-formylcyclopropyl]methyl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 164864860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate (CID 163222333) is tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate is CCC1(CC)CC(=O)N(C(C)C)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate?
The InChIKey is IKQYJGJLVAIKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-8-16(9-2)10-12(20)19(11(3)4)13(18-16)17-14(21)22-15(5,6)7/h11H,8-10H2,1-7H3,(H,17,18,21).
What are the key properties of tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate?
tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate has a molecular weight of 311.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate is sourced from PubChem (CID 163222333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).