N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide

C22H30N4O2 — CID 135930642

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1nc(C)c(CC(=O)NC[C@H](C(C)C)N2CCc3ccccc3C2)c(=O)[nH]1
InChIInChI=1S/C22H30N4O2/c1-14(2)20(26-10-9-17-7-5-6-8-18(17)13-26)12-23-21(27)11-19-15(3)24-16(4)25-22(19)28/h5-8,14,20H,9-13H2,1-4H3,(H,23,27)(H,24,25,28)/t20-/m1/s1
InChIKeyZFCUCMICDPWSOD-HXUWFJFHSA-N
MW382.51 g/mol
LogP2.13
Rot. Bonds6

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 135930642) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
PubChem CID135930642
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
SMILESCc1nc(C)c(CC(=O)NC[C@H](C(C)C)N2CCc3ccccc3C2)c(=O)[nH]1
InChIInChI=1S/C22H30N4O2/c1-14(2)20(26-10-9-17-7-5-6-8-18(17)13-26)12-23-21(27)11-19-15(3)24-16(4)25-22(19)28/h5-8,14,20H,9-13H2,1-4H3,(H,23,27)(H,24,25,28)/t20-/m1/s1
InChIKeyZFCUCMICDPWSOD-HXUWFJFHSA-N
XLogP2.13
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide (CID 135930642) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide is Cc1nc(C)c(CC(=O)NC[C@H](C(C)C)N2CCc3ccccc3C2)c(=O)[nH]1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is ZFCUCMICDPWSOD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14(2)20(26-10-9-17-7-5-6-8-18(17)13-26)12-23-21(27)11-19-15(3)24-16(4)25-22(19)28/h5-8,14,20H,9-13H2,1-4H3,(H,23,27)(H,24,25,28)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 382.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 135930642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).