N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide

C16H26N4O3 — CID 135777117

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
SMILESCc1nc(C)c(CCC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H26N4O3/c1-10-12(15(23)18-11(2)17-10)7-8-14(22)20(6)9-13(21)19-16(3,4)5/h7-9H2,1-6H3,(H,19,21)(H,17,18,23)
InChIKeyQJTUXYFUOTXOIO-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.69
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide

N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide (PubChem CID 135777117) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
PubChem CID135777117
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
SMILESCc1nc(C)c(CCC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H26N4O3/c1-10-12(15(23)18-11(2)17-10)7-8-14(22)20(6)9-13(21)19-16(3,4)5/h7-9H2,1-6H3,(H,19,21)(H,17,18,23)
InChIKeyQJTUXYFUOTXOIO-UHFFFAOYSA-N
XLogP0.69
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide (CID 135777117) is N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide is Cc1nc(C)c(CCC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)[nH]1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide?
The InChIKey is QJTUXYFUOTXOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-10-12(15(23)18-11(2)17-10)7-8-14(22)20(6)9-13(21)19-16(3,4)5/h7-9H2,1-6H3,(H,19,21)(H,17,18,23).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide?
N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide has a molecular weight of 322.41 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide is sourced from PubChem (CID 135777117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).